Molecule SMILES: CC12CC1CCC(=O)C2
Rotational constants A, B, C (GHz): 2.55349, 1.44584, 1.15652
Dipole moment mu (Debye): 2.9894
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0106
HOMO-LUMO gap (Hartree): 0.2243
Electronic spatial extent r2 (Bohr^2): 1156.7273
Zero-point vibrational energy (Hartree): 0.18337
Internal energy at 0 K (Hartree): -387.119876
Internal energy at 298.15 K (Hartree): -387.111301
Enthalpy at 298.15 K (Hartree): -387.110356
Free energy at 298.15 K (Hartree): -387.153174
Heat capacity at 298.15 K (cal/mol K): 33.419
Atomization energy at 0 K (kcal/mol): -2056.877238105
Atomization energy at 298.15 K (kcal/mol): -2070.1609761261
Atomization enthalpy at 298.15 K (kcal/mol): -2082.015248645
Atomization free energy at 298.15 K (kcal/mol): -1915.1461728381