Molecule SMILES: CC(=N)OC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.40085, 1.36985, 1.12931
Dipole moment mu (Debye): 2.561
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1172.8894
Zero-point vibrational energy (Hartree): 0.144718
Internal energy at 0 K (Hartree): -439.090167
Internal energy at 298.15 K (Hartree): -439.08076
Enthalpy at 298.15 K (Hartree): -439.079815
Free energy at 298.15 K (Hartree): -439.124753
Heat capacity at 298.15 K (cal/mol K): 33.959
Atomization energy at 0 K (kcal/mol): -1753.2971690311
Atomization energy at 298.15 K (kcal/mol): -1763.391906314
Atomization enthalpy at 298.15 K (kcal/mol): -1773.467190818
Atomization free energy at 298.15 K (kcal/mol): -1631.866647423