Molecule SMILES: CC12CC(=O)C1(CO)N2
Rotational constants A, B, C (GHz): 2.05624, 1.61589, 1.07126
Dipole moment mu (Debye): 3.2576
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1159.5637
Zero-point vibrational energy (Hartree): 0.145832
Internal energy at 0 K (Hartree): -439.056679
Internal energy at 298.15 K (Hartree): -439.047474
Enthalpy at 298.15 K (Hartree): -439.04653
Free energy at 298.15 K (Hartree): -439.091452
Heat capacity at 298.15 K (cal/mol K): 33.682
Atomization energy at 0 K (kcal/mol): -1732.2831476391
Atomization energy at 298.15 K (kcal/mol): -1742.5046417401
Atomization enthalpy at 298.15 K (kcal/mol): -1752.5805537531
Atomization free energy at 298.15 K (kcal/mol): -1610.969970214