Molecule SMILES: CC12CC(CN1)OC2=O
Rotational constants A, B, C (GHz): 2.38041, 1.99513, 1.49948
Dipole moment mu (Debye): 5.0088
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 944.6931
Zero-point vibrational energy (Hartree): 0.1499
Internal energy at 0 K (Hartree): -439.127433
Internal energy at 298.15 K (Hartree): -439.120031
Enthalpy at 298.15 K (Hartree): -439.119086
Free energy at 298.15 K (Hartree): -439.158897
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1776.681919425
Atomization energy at 298.15 K (kcal/mol): -1788.034812253
Atomization enthalpy at 298.15 K (kcal/mol): -1798.110096757
Atomization free energy at 298.15 K (kcal/mol): -1653.2923147191