Molecule SMILES: CC1OCC=C1C(N)=O
Rotational constants A, B, C (GHz): 2.70081, 1.3473, 0.98299
Dipole moment mu (Debye): 3.9687
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2026
Electronic spatial extent r2 (Bohr^2): 1204.7737
Zero-point vibrational energy (Hartree): 0.147299
Internal energy at 0 K (Hartree): -439.128627
Internal energy at 298.15 K (Hartree): -439.119567
Enthalpy at 298.15 K (Hartree): -439.118623
Free energy at 298.15 K (Hartree): -439.162894
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -1777.4311651711
Atomization energy at 298.15 K (kcal/mol): -1787.7436480771
Atomization enthalpy at 298.15 K (kcal/mol): -1797.81956009
Atomization free energy at 298.15 K (kcal/mol): -1655.800468192