Molecule SMILES: O=CC1OC2C3CC1C23
Rotational constants A, B, C (GHz): 3.54005, 1.48377, 1.37474
Dipole moment mu (Debye): 3.7456
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 969.6096
Zero-point vibrational energy (Hartree): 0.136722
Internal energy at 0 K (Hartree): -421.794878
Internal energy at 298.15 K (Hartree): -421.787902
Enthalpy at 298.15 K (Hartree): -421.786957
Free energy at 298.15 K (Hartree): -421.82655
Heat capacity at 298.15 K (cal/mol K): 27.354
Atomization energy at 0 K (kcal/mol): -1716.947455188
Atomization energy at 298.15 K (kcal/mol): -1727.679741615
Atomization enthalpy at 298.15 K (kcal/mol): -1737.162030114
Atomization free energy at 298.15 K (kcal/mol): -1600.681960159