Molecule SMILES: CC1(OCC2NC12)C=O
Rotational constants A, B, C (GHz): 2.56083, 1.45046, 1.42049
Dipole moment mu (Debye): 1.8149
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1031.497
Zero-point vibrational energy (Hartree): 0.146754
Internal energy at 0 K (Hartree): -439.071373
Internal energy at 298.15 K (Hartree): -439.062946
Enthalpy at 298.15 K (Hartree): -439.062002
Free energy at 298.15 K (Hartree): -439.10467
Heat capacity at 298.15 K (cal/mol K): 31.484
Atomization energy at 0 K (kcal/mol): -1741.503764885
Atomization energy at 298.15 K (kcal/mol): -1752.213460988
Atomization enthalpy at 298.15 K (kcal/mol): -1762.289373001
Atomization free energy at 298.15 K (kcal/mol): -1619.264384176