Molecule SMILES: CC12CC(C)(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.16938, 1.4939, 1.38063
Dipole moment mu (Debye): 0.0117
Isotropic polarizability alpha (Bohr^3): 86.53
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0028
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1064.6044
Zero-point vibrational energy (Hartree): 0.18267
Internal energy at 0 K (Hartree): -349.955263
Internal energy at 298.15 K (Hartree): -349.94718
Enthalpy at 298.15 K (Hartree): -349.946236
Free energy at 298.15 K (Hartree): -349.986873
Heat capacity at 298.15 K (cal/mol K): 33.866
Atomization energy at 0 K (kcal/mol): -2090.256951851
Atomization energy at 298.15 K (kcal/mol): -2103.8500518091
Atomization enthalpy at 298.15 K (kcal/mol): -2115.704951837
Atomization free energy at 298.15 K (kcal/mol): -1947.7226750641