Molecule SMILES: O=CC1C2CC1C1CC21
Rotational constants A, B, C (GHz): 3.92253, 1.29114, 1.24123
Dipole moment mu (Debye): 2.5895
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1065.353
Zero-point vibrational energy (Hartree): 0.161037
Internal energy at 0 K (Hartree): -385.854484
Internal energy at 298.15 K (Hartree): -385.84738
Enthalpy at 298.15 K (Hartree): -385.846436
Free energy at 298.15 K (Hartree): -385.886043
Heat capacity at 298.15 K (cal/mol K): 28.934
Atomization energy at 0 K (kcal/mol): -1890.6839894911
Atomization energy at 298.15 K (kcal/mol): -1903.1136877631
Atomization enthalpy at 298.15 K (kcal/mol): -1913.782595781
Atomization free energy at 298.15 K (kcal/mol): -1761.232647845