Molecule SMILES: CC12CC1(OC2)C(N)=O
Rotational constants A, B, C (GHz): 2.49131, 1.54275, 1.20602
Dipole moment mu (Debye): 2.537
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1085.8966
Zero-point vibrational energy (Hartree): 0.14657
Internal energy at 0 K (Hartree): -439.08767
Internal energy at 298.15 K (Hartree): -439.078657
Enthalpy at 298.15 K (Hartree): -439.077713
Free energy at 298.15 K (Hartree): -439.12129
Heat capacity at 298.15 K (cal/mol K): 33.611
Atomization energy at 0 K (kcal/mol): -1751.7302790581
Atomization energy at 298.15 K (kcal/mol): -1762.0722548871
Atomization enthalpy at 298.15 K (kcal/mol): -1772.1481669001
Atomization free energy at 298.15 K (kcal/mol): -1629.693583756