Molecule SMILES: CC(O)C1CN2CC12C
Rotational constants A, B, C (GHz): 2.57282, 1.29634, 1.02523
Dipole moment mu (Debye): 2.6134
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2928
Electronic spatial extent r2 (Bohr^2): 1265.8707
Zero-point vibrational energy (Hartree): 0.192804
Internal energy at 0 K (Hartree): -404.308592
Internal energy at 298.15 K (Hartree): -404.298852
Enthalpy at 298.15 K (Hartree): -404.297908
Free energy at 298.15 K (Hartree): -404.342956
Heat capacity at 298.15 K (cal/mol K): 36.89
Atomization energy at 0 K (kcal/mol): -2026.351435291
Atomization energy at 298.15 K (kcal/mol): -2039.792050562
Atomization enthalpy at 298.15 K (kcal/mol): -2052.239946595
Atomization free energy at 298.15 K (kcal/mol): -1878.295706813