Molecule SMILES: CCC12CC(O1)C2(C)C
Rotational constants A, B, C (GHz): 2.51841, 1.29202, 1.23496
Dipole moment mu (Debye): 1.711
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1221.1212
Zero-point vibrational energy (Hartree): 0.203506
Internal energy at 0 K (Hartree): -388.238821
Internal energy at 298.15 K (Hartree): -388.229016
Enthalpy at 298.15 K (Hartree): -388.228072
Free energy at 298.15 K (Hartree): -388.273052
Heat capacity at 298.15 K (cal/mol K): 37.694
Atomization energy at 0 K (kcal/mol): -2131.173676196
Atomization energy at 298.15 K (kcal/mol): -2145.4626836351
Atomization enthalpy at 298.15 K (kcal/mol): -2158.503575673
Atomization free energy at 298.15 K (kcal/mol): -1976.6571150541