Molecule SMILES: OC1C(CC1=O)OC=N
Rotational constants A, B, C (GHz): 3.8029, 0.94104, 0.78342
Dipole moment mu (Debye): 1.7872
Isotropic polarizability alpha (Bohr^3): 68.51
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1381.4649
Zero-point vibrational energy (Hartree): 0.12147
Internal energy at 0 K (Hartree): -475.012052
Internal energy at 298.15 K (Hartree): -475.002764
Enthalpy at 298.15 K (Hartree): -475.00182
Free energy at 298.15 K (Hartree): -475.047426
Heat capacity at 298.15 K (cal/mol K): 32.113
Atomization energy at 0 K (kcal/mol): -1567.9460706471
Atomization energy at 298.15 K (kcal/mol): -1576.3377485041
Atomization enthalpy at 298.15 K (kcal/mol): -1585.2276685071
Atomization free energy at 298.15 K (kcal/mol): -1460.124964231