Molecule SMILES: COC1C2C3NC3C12O
Rotational constants A, B, C (GHz): 2.48365, 1.61572, 1.21403
Dipole moment mu (Debye): 1.0722
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0662
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1070.1584
Zero-point vibrational energy (Hartree): 0.145383
Internal energy at 0 K (Hartree): -438.960551
Internal energy at 298.15 K (Hartree): -438.951836
Enthalpy at 298.15 K (Hartree): -438.950891
Free energy at 298.15 K (Hartree): -438.994135
Heat capacity at 298.15 K (cal/mol K): 32.768
Atomization energy at 0 K (kcal/mol): -1671.9619624871
Atomization energy at 298.15 K (kcal/mol): -1682.490935998
Atomization enthalpy at 298.15 K (kcal/mol): -1692.566220502
Atomization free energy at 298.15 K (kcal/mol): -1549.9026768611