Molecule SMILES: O=CC12CC(C1)C1CC21
Rotational constants A, B, C (GHz): 3.13763, 1.47035, 1.28522
Dipole moment mu (Debye): 2.8848
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1037.9144
Zero-point vibrational energy (Hartree): 0.160849
Internal energy at 0 K (Hartree): -385.859375
Internal energy at 298.15 K (Hartree): -385.852153
Enthalpy at 298.15 K (Hartree): -385.851209
Free energy at 298.15 K (Hartree): -385.891161
Heat capacity at 298.15 K (cal/mol K): 29.383
Atomization energy at 0 K (kcal/mol): -1893.75313601
Atomization energy at 298.15 K (kcal/mol): -1906.1087882201
Atomization enthalpy at 298.15 K (kcal/mol): -1916.777696238
Atomization free energy at 298.15 K (kcal/mol): -1764.4442389071