Molecule SMILES: ON=C1CC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.91989, 1.32937, 0.98921
Dipole moment mu (Debye): 2.5016
Isotropic polarizability alpha (Bohr^3): 73.53
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1152.8639
Zero-point vibrational energy (Hartree): 0.124148
Internal energy at 0 K (Hartree): -437.865356
Internal energy at 298.15 K (Hartree): -437.857606
Enthalpy at 298.15 K (Hartree): -437.856662
Free energy at 298.15 K (Hartree): -437.897759
Heat capacity at 298.15 K (cal/mol K): 29.944
Atomization energy at 0 K (kcal/mol): -1612.5688631461
Atomization energy at 298.15 K (kcal/mol): -1621.926277354
Atomization enthalpy at 298.15 K (kcal/mol): -1630.816197357
Atomization free energy at 298.15 K (kcal/mol): -1503.139451163