Molecule SMILES: CC1C2C3C(CC3=O)N12
Rotational constants A, B, C (GHz): 2.61547, 1.68249, 1.44027
Dipole moment mu (Debye): 1.1137
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 979.0194
Zero-point vibrational energy (Hartree): 0.147455
Internal energy at 0 K (Hartree): -401.883521
Internal energy at 298.15 K (Hartree): -401.87587
Enthalpy at 298.15 K (Hartree): -401.874926
Free energy at 298.15 K (Hartree): -401.915379
Heat capacity at 298.15 K (cal/mol K): 30.297
Atomization energy at 0 K (kcal/mol): -1760.3007969801
Atomization energy at 298.15 K (kcal/mol): -1771.4980675761
Atomization enthalpy at 298.15 K (kcal/mol): -1781.573979589
Atomization free energy at 298.15 K (kcal/mol): -1637.4144544921