Molecule SMILES: CC1OC2C3NC3C12O
Rotational constants A, B, C (GHz): 2.19354, 1.89181, 1.5591
Dipole moment mu (Debye): 1.7842
Isotropic polarizability alpha (Bohr^3): 71.05
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.2857
Electronic spatial extent r2 (Bohr^2): 961.2646
Zero-point vibrational energy (Hartree): 0.146839
Internal energy at 0 K (Hartree): -438.998612
Internal energy at 298.15 K (Hartree): -438.990727
Enthalpy at 298.15 K (Hartree): -438.989783
Free energy at 298.15 K (Hartree): -439.030415
Heat capacity at 298.15 K (cal/mol K): 31.483
Atomization energy at 0 K (kcal/mol): -1695.845582536
Atomization energy at 298.15 K (kcal/mol): -1706.895388517
Atomization enthalpy at 298.15 K (kcal/mol): -1716.97130053
Atomization free energy at 298.15 K (kcal/mol): -1572.668703381