Molecule SMILES: CC1(CC1C(N)=O)C=O
Rotational constants A, B, C (GHz): 3.10006, 1.01216, 0.96498
Dipole moment mu (Debye): 3.46
Isotropic polarizability alpha (Bohr^3): 75.16
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2252
Electronic spatial extent r2 (Bohr^2): 1286.0442
Zero-point vibrational energy (Hartree): 0.145602
Internal energy at 0 K (Hartree): -439.128268
Internal energy at 298.15 K (Hartree): -439.118592
Enthalpy at 298.15 K (Hartree): -439.117648
Free energy at 298.15 K (Hartree): -439.162958
Heat capacity at 298.15 K (cal/mol K): 35.054
Atomization energy at 0 K (kcal/mol): -1777.20588944
Atomization energy at 298.15 K (kcal/mol): -1787.131826802
Atomization enthalpy at 298.15 K (kcal/mol): -1797.207738815
Atomization free energy at 298.15 K (kcal/mol): -1655.8406287681