Molecule SMILES: CC12CC(C)(C=O)C1N2
Rotational constants A, B, C (GHz): 2.67424, 1.40507, 1.14931
Dipole moment mu (Debye): 2.9519
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2156
Electronic spatial extent r2 (Bohr^2): 1154.0562
Zero-point vibrational energy (Hartree): 0.169077
Internal energy at 0 K (Hartree): -403.128592
Internal energy at 298.15 K (Hartree): -403.119397
Enthalpy at 298.15 K (Hartree): -403.118453
Free energy at 298.15 K (Hartree): -403.162067
Heat capacity at 298.15 K (cal/mol K): 34.771
Atomization energy at 0 K (kcal/mol): -1913.7424352051
Atomization energy at 298.15 K (kcal/mol): -1925.7479373931
Atomization enthalpy at 298.15 K (kcal/mol): -1937.009841416
Atomization free energy at 298.15 K (kcal/mol): -1778.4998129981