Molecule SMILES: CC12CC=C3CC1(O)C23
Rotational constants A, B, C (GHz): 2.3983, 2.12262, 1.32682
Dipole moment mu (Debye): 1.7474
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.1768
Electronic spatial extent r2 (Bohr^2): 988.2739
Zero-point vibrational energy (Hartree): 0.158221
Internal energy at 0 K (Hartree): -385.790081
Internal energy at 298.15 K (Hartree): -385.782133
Enthalpy at 298.15 K (Hartree): -385.781189
Free energy at 298.15 K (Hartree): -385.821674
Heat capacity at 298.15 K (cal/mol K): 32.467
Atomization energy at 0 K (kcal/mol): -1850.2705273641
Atomization energy at 298.15 K (kcal/mol): -1862.1706080401
Atomization enthalpy at 298.15 K (kcal/mol): -1872.839516058
Atomization free energy at 298.15 K (kcal/mol): -1720.840521024