Molecule SMILES: CC1C2C3CN3C(=O)C12
Rotational constants A, B, C (GHz): 2.2242, 1.89815, 1.52658
Dipole moment mu (Debye): 4.0682
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 965.4019
Zero-point vibrational energy (Hartree): 0.14915
Internal energy at 0 K (Hartree): -401.930346
Internal energy at 298.15 K (Hartree): -401.922822
Enthalpy at 298.15 K (Hartree): -401.921878
Free energy at 298.15 K (Hartree): -401.962198
Heat capacity at 298.15 K (cal/mol K): 29.637
Atomization energy at 0 K (kcal/mol): -1789.683905905
Atomization energy at 298.15 K (kcal/mol): -1800.9608701441
Atomization enthalpy at 298.15 K (kcal/mol): -1811.036782157
Atomization free energy at 298.15 K (kcal/mol): -1666.7937983631