Molecule SMILES: CC1C2C3N(C2=O)C13C
Rotational constants A, B, C (GHz): 2.52148, 1.73585, 1.36621
Dipole moment mu (Debye): 4.3418
Isotropic polarizability alpha (Bohr^3): 75.29
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1010.8005
Zero-point vibrational energy (Hartree): 0.146636
Internal energy at 0 K (Hartree): -401.920741
Internal energy at 298.15 K (Hartree): -401.912566
Enthalpy at 298.15 K (Hartree): -401.911621
Free energy at 298.15 K (Hartree): -401.953109
Heat capacity at 298.15 K (cal/mol K): 31.441
Atomization energy at 0 K (kcal/mol): -1783.6566819601
Atomization energy at 298.15 K (kcal/mol): -1794.5251378401
Atomization enthalpy at 298.15 K (kcal/mol): -1804.600422344
Atomization free energy at 298.15 K (kcal/mol): -1661.090369062