Molecule SMILES: CC1C2C3NC3C12O
Rotational constants A, B, C (GHz): 2.7071, 2.45498, 1.70936
Dipole moment mu (Debye): 1.0837
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 824.4044
Zero-point vibrational energy (Hartree): 0.141189
Internal energy at 0 K (Hartree): -363.759153
Internal energy at 298.15 K (Hartree): -363.751564
Enthalpy at 298.15 K (Hartree): -363.75062
Free energy at 298.15 K (Hartree): -363.790725
Heat capacity at 298.15 K (cal/mol K): 29.461
Atomization energy at 0 K (kcal/mol): -1586.1068086161
Atomization energy at 298.15 K (kcal/mol): -1596.453804517
Atomization enthalpy at 298.15 K (kcal/mol): -1605.937348034
Atomization free energy at 298.15 K (kcal/mol): -1472.1681169591