Molecule SMILES: CC12C3NC3C1(O)C2O
Rotational constants A, B, C (GHz): 2.59277, 1.62555, 1.3509
Dipole moment mu (Debye): 2.0287
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1010.9446
Zero-point vibrational energy (Hartree): 0.146921
Internal energy at 0 K (Hartree): -439.013082
Internal energy at 298.15 K (Hartree): -439.004637
Enthalpy at 298.15 K (Hartree): -439.003693
Free energy at 298.15 K (Hartree): -439.045467
Heat capacity at 298.15 K (cal/mol K): 33.069
Atomization energy at 0 K (kcal/mol): -1704.925637766
Atomization energy at 298.15 K (kcal/mol): -1715.6240387071
Atomization enthalpy at 298.15 K (kcal/mol): -1725.69995072
Atomization free energy at 298.15 K (kcal/mol): -1582.113968849