Molecule SMILES: OC1CC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.77829, 2.51288, 1.75081
Dipole moment mu (Debye): 2.2124
Isotropic polarizability alpha (Bohr^3): 66.82
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 807.829
Zero-point vibrational energy (Hartree): 0.155247
Internal energy at 0 K (Hartree): -384.929959
Internal energy at 298.15 K (Hartree): -384.922888
Enthalpy at 298.15 K (Hartree): -384.921944
Free energy at 298.15 K (Hartree): -384.960619
Heat capacity at 298.15 K (cal/mol K): 28.962
Atomization energy at 0 K (kcal/mol): -1705.2174294511
Atomization energy at 298.15 K (kcal/mol): -1716.7780277581
Atomization enthalpy at 298.15 K (kcal/mol): -1726.85456728
Atomization free energy at 298.15 K (kcal/mol): -1584.073051947