Molecule SMILES: CC12CC1(CO)NC2=O
Rotational constants A, B, C (GHz): 2.93106, 1.29289, 1.07847
Dipole moment mu (Debye): 3.9812
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1150.6676
Zero-point vibrational energy (Hartree): 0.146591
Internal energy at 0 K (Hartree): -439.078444
Internal energy at 298.15 K (Hartree): -439.069378
Enthalpy at 298.15 K (Hartree): -439.068434
Free energy at 298.15 K (Hartree): -439.112154
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -1745.9408810241
Atomization energy at 298.15 K (kcal/mol): -1756.249598876
Atomization enthalpy at 298.15 K (kcal/mol): -1766.3255108891
Atomization free energy at 298.15 K (kcal/mol): -1623.960661532