Molecule SMILES: CC12CC(CO)C1CO2
Rotational constants A, B, C (GHz): 3.20919, 1.12175, 0.97337
Dipole moment mu (Debye): 1.6301
Isotropic polarizability alpha (Bohr^3): 78.43
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1288.5464
Zero-point vibrational energy (Hartree): 0.181646
Internal energy at 0 K (Hartree): -424.190895
Internal energy at 298.15 K (Hartree): -424.181684
Enthalpy at 298.15 K (Hartree): -424.180739
Free energy at 298.15 K (Hartree): -424.225156
Heat capacity at 298.15 K (cal/mol K): 34.644
Atomization energy at 0 K (kcal/mol): -1964.7664470131
Atomization energy at 298.15 K (kcal/mol): -1977.6504618011
Atomization enthalpy at 298.15 K (kcal/mol): -1989.5047343201
Atomization free energy at 298.15 K (kcal/mol): -1823.3836492411