Molecule SMILES: O=C1C2OC2C11CC1
Rotational constants A, B, C (GHz): 3.18697, 2.30913, 1.60688
Dipole moment mu (Debye): 2.975
Isotropic polarizability alpha (Bohr^3): 62.56
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 792.9135
Zero-point vibrational energy (Hartree): 0.10632
Internal energy at 0 K (Hartree): -382.492216
Internal energy at 298.15 K (Hartree): -382.485556
Enthalpy at 298.15 K (Hartree): -382.484612
Free energy at 298.15 K (Hartree): -382.523055
Heat capacity at 298.15 K (cal/mol K): 25.17
Atomization energy at 0 K (kcal/mol): -1431.214997092
Atomization energy at 298.15 K (kcal/mol): -1439.479290622
Atomization enthalpy at 298.15 K (kcal/mol): -1447.183846124
Atomization free energy at 298.15 K (kcal/mol): -1336.924867243