Molecule SMILES: OC1CC1(OC=N)C=O
Rotational constants A, B, C (GHz): 2.15409, 1.33001, 0.94756
Dipole moment mu (Debye): 2.5709
Isotropic polarizability alpha (Bohr^3): 69.12
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0453
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1229.683
Zero-point vibrational energy (Hartree): 0.120755
Internal energy at 0 K (Hartree): -475.000513
Internal energy at 298.15 K (Hartree): -474.991196
Enthalpy at 298.15 K (Hartree): -474.990252
Free energy at 298.15 K (Hartree): -475.035242
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1560.7052442961
Atomization energy at 298.15 K (kcal/mol): -1569.078724392
Atomization enthalpy at 298.15 K (kcal/mol): -1577.9686443951
Atomization free energy at 298.15 K (kcal/mol): -1452.479394575