Molecule SMILES: CC1(O)C2CC3C2OC13
Rotational constants A, B, C (GHz): 2.63298, 2.02713, 1.55175
Dipole moment mu (Debye): 2.2762
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 919.8057
Zero-point vibrational energy (Hartree): 0.160665
Internal energy at 0 K (Hartree): -422.984315
Internal energy at 298.15 K (Hartree): -422.977243
Enthalpy at 298.15 K (Hartree): -422.976299
Free energy at 298.15 K (Hartree): -423.015246
Heat capacity at 298.15 K (cal/mol K): 29.999
Atomization energy at 0 K (kcal/mol): -1835.4782577071
Atomization energy at 298.15 K (kcal/mol): -1847.9274087581
Atomization enthalpy at 298.15 K (kcal/mol): -1858.596316776
Atomization free energy at 298.15 K (kcal/mol): -1705.376816737