Molecule SMILES: CC12CC1N(CC=O)C2
Rotational constants A, B, C (GHz): 4.77, 0.83545, 0.78257
Dipole moment mu (Debye): 3.1619
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1494.9251
Zero-point vibrational energy (Hartree): 0.168863
Internal energy at 0 K (Hartree): -403.109409
Internal energy at 298.15 K (Hartree): -403.100219
Enthalpy at 298.15 K (Hartree): -403.099275
Free energy at 298.15 K (Hartree): -403.144041
Heat capacity at 298.15 K (cal/mol K): 33.791
Atomization energy at 0 K (kcal/mol): -1901.7049300581
Atomization energy at 298.15 K (kcal/mol): -1913.713569791
Atomization enthalpy at 298.15 K (kcal/mol): -1924.975473814
Atomization free energy at 298.15 K (kcal/mol): -1767.1883357641