Molecule SMILES: CC(O)C1(CN1C)C=O
Rotational constants A, B, C (GHz): 2.095, 1.41376, 1.21027
Dipole moment mu (Debye): 2.933
Isotropic polarizability alpha (Bohr^3): 76.52
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2088
Electronic spatial extent r2 (Bohr^2): 1171.71
Zero-point vibrational energy (Hartree): 0.168174
Internal energy at 0 K (Hartree): -440.263588
Internal energy at 298.15 K (Hartree): -440.253645
Enthalpy at 298.15 K (Hartree): -440.252701
Free energy at 298.15 K (Hartree): -440.29814
Heat capacity at 298.15 K (cal/mol K): 36.613
Atomization energy at 0 K (kcal/mol): -1861.7777874061
Atomization energy at 298.15 K (kcal/mol): -1873.313285353
Atomization enthalpy at 298.15 K (kcal/mol): -1884.575189376
Atomization free energy at 298.15 K (kcal/mol): -1726.9549687201