Molecule SMILES: CC1CC2C3NC3C12O
Rotational constants A, B, C (GHz): 2.15467, 1.81105, 1.53135
Dipole moment mu (Debye): 1.6373
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1007.7851
Zero-point vibrational energy (Hartree): 0.170853
Internal energy at 0 K (Hartree): -403.076803
Internal energy at 298.15 K (Hartree): -403.068568
Enthalpy at 298.15 K (Hartree): -403.067623
Free energy at 298.15 K (Hartree): -403.108894
Heat capacity at 298.15 K (cal/mol K): 33.21
Atomization energy at 0 K (kcal/mol): -1881.244371604
Atomization energy at 298.15 K (kcal/mol): -1893.8522824321
Atomization enthalpy at 298.15 K (kcal/mol): -1905.113558946
Atomization free energy at 298.15 K (kcal/mol): -1745.1332769411