Molecule SMILES: CC1C2C3COC2C13O
Rotational constants A, B, C (GHz): 2.96141, 1.56659, 1.35473
Dipole moment mu (Debye): 0.8375
Isotropic polarizability alpha (Bohr^3): 74.43
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1021.1157
Zero-point vibrational energy (Hartree): 0.159661
Internal energy at 0 K (Hartree): -422.984068
Internal energy at 298.15 K (Hartree): -422.976227
Enthalpy at 298.15 K (Hartree): -422.975283
Free energy at 298.15 K (Hartree): -423.015926
Heat capacity at 298.15 K (cal/mol K): 31.187
Atomization energy at 0 K (kcal/mol): -1835.3232629841
Atomization energy at 298.15 K (kcal/mol): -1847.2898596141
Atomization enthalpy at 298.15 K (kcal/mol): -1857.958767632
Atomization free energy at 298.15 K (kcal/mol): -1705.803522857