Molecule SMILES: CC1CC2(CC2O)C1C
Rotational constants A, B, C (GHz): 2.26151, 1.30593, 1.14622
Dipole moment mu (Debye): 1.458
Isotropic polarizability alpha (Bohr^3): 85.62
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3062
Electronic spatial extent r2 (Bohr^2): 1246.5224
Zero-point vibrational energy (Hartree): 0.203941
Internal energy at 0 K (Hartree): -388.265348
Internal energy at 298.15 K (Hartree): -388.255247
Enthalpy at 298.15 K (Hartree): -388.254303
Free energy at 298.15 K (Hartree): -388.30019
Heat capacity at 298.15 K (cal/mol K): 38.197
Atomization energy at 0 K (kcal/mol): -2147.8196074391
Atomization energy at 298.15 K (kcal/mol): -2161.9228722141
Atomization enthalpy at 298.15 K (kcal/mol): -2174.963764252
Atomization free energy at 298.15 K (kcal/mol): -1993.6864542961