Molecule SMILES: COC1CC2NC12CO
Rotational constants A, B, C (GHz): 1.85694, 1.77515, 1.06991
Dipole moment mu (Debye): 2.1496
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0564
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1181.2945
Zero-point vibrational energy (Hartree): 0.1703
Internal energy at 0 K (Hartree): -440.218859
Internal energy at 298.15 K (Hartree): -440.209649
Enthalpy at 298.15 K (Hartree): -440.208705
Free energy at 298.15 K (Hartree): -440.252828
Heat capacity at 298.15 K (cal/mol K): 34.274
Atomization energy at 0 K (kcal/mol): -1833.7099373451
Atomization energy at 298.15 K (kcal/mol): -1845.7053993891
Atomization enthalpy at 298.15 K (kcal/mol): -1856.967303412
Atomization free energy at 298.15 K (kcal/mol): -1698.5212809121