Molecule SMILES: C1CC1C1C2COC12
Rotational constants A, B, C (GHz): 4.85616, 1.36993, 1.34278
Dipole moment mu (Debye): 1.5612
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0802
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 993.2737
Zero-point vibrational energy (Hartree): 0.154613
Internal energy at 0 K (Hartree): -347.737471
Internal energy at 298.15 K (Hartree): -347.730379
Enthalpy at 298.15 K (Hartree): -347.729435
Free energy at 298.15 K (Hartree): -347.769243
Heat capacity at 298.15 K (cal/mol K): 27.397
Atomization energy at 0 K (kcal/mol): -1721.1053298221
Atomization energy at 298.15 K (kcal/mol): -1732.6533779491
Atomization enthalpy at 298.15 K (kcal/mol): -1742.729917471
Atomization free energy at 298.15 K (kcal/mol): -1600.9147659981