Molecule SMILES: CC1COC(=N)C1C=O
Rotational constants A, B, C (GHz): 2.23551, 1.63554, 1.08764
Dipole moment mu (Debye): 3.0727
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1120.4361
Zero-point vibrational energy (Hartree): 0.147438
Internal energy at 0 K (Hartree): -439.117415
Internal energy at 298.15 K (Hartree): -439.108787
Enthalpy at 298.15 K (Hartree): -439.107843
Free energy at 298.15 K (Hartree): -439.150972
Heat capacity at 298.15 K (cal/mol K): 31.678
Atomization energy at 0 K (kcal/mol): -1770.395534263
Atomization energy at 298.15 K (kcal/mol): -1780.979101057
Atomization enthalpy at 298.15 K (kcal/mol): -1791.05501307
Atomization free energy at 298.15 K (kcal/mol): -1648.319305894