Molecule SMILES: OC1(CC1)C(=O)OC=N
Rotational constants A, B, C (GHz): 3.75205, 1.02067, 0.86241
Dipole moment mu (Debye): 1.1676
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2301
Electronic spatial extent r2 (Bohr^2): 1317.4778
Zero-point vibrational energy (Hartree): 0.121979
Internal energy at 0 K (Hartree): -475.035656
Internal energy at 298.15 K (Hartree): -475.02657
Enthalpy at 298.15 K (Hartree): -475.025625
Free energy at 298.15 K (Hartree): -475.070113
Heat capacity at 298.15 K (cal/mol K): 32.502
Atomization energy at 0 K (kcal/mol): -1582.7577930831
Atomization energy at 298.15 K (kcal/mol): -1591.276227758
Atomization enthalpy at 298.15 K (kcal/mol): -1600.165520252
Atomization free energy at 298.15 K (kcal/mol): -1474.3612609141