Molecule SMILES: O=CC1CC2(CC2)CO1
Rotational constants A, B, C (GHz): 2.78577, 1.36662, 1.24561
Dipole moment mu (Debye): 3.0532
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1096.8603
Zero-point vibrational energy (Hartree): 0.158801
Internal energy at 0 K (Hartree): -423.021258
Internal energy at 298.15 K (Hartree): -423.012817
Enthalpy at 298.15 K (Hartree): -423.011873
Free energy at 298.15 K (Hartree): -423.055215
Heat capacity at 298.15 K (cal/mol K): 31.329
Atomization energy at 0 K (kcal/mol): -1858.6603226941
Atomization energy at 298.15 K (kcal/mol): -1870.2504139241
Atomization enthalpy at 298.15 K (kcal/mol): -1880.919321942
Atomization free energy at 298.15 K (kcal/mol): -1730.4577239581