Molecule SMILES: CC12CCC3(O)CC1C23
Rotational constants A, B, C (GHz): 3.04152, 1.50085, 1.31333
Dipole moment mu (Debye): 1.1583
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0754
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1068.8416
Zero-point vibrational energy (Hartree): 0.18323
Internal energy at 0 K (Hartree): -387.079208
Internal energy at 298.15 K (Hartree): -387.071077
Enthalpy at 298.15 K (Hartree): -387.070133
Free energy at 298.15 K (Hartree): -387.111021
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -2031.357702093
Atomization energy at 298.15 K (kcal/mol): -2044.9200541101
Atomization enthalpy at 298.15 K (kcal/mol): -2056.774954138
Atomization free energy at 298.15 K (kcal/mol): -1888.6947859611