Molecule SMILES: C1CC2C1C1COC2O1
Rotational constants A, B, C (GHz): 2.91953, 1.79897, 1.74509
Dipole moment mu (Debye): 1.7317
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0758
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 896.1478
Zero-point vibrational energy (Hartree): 0.163416
Internal energy at 0 K (Hartree): -423.016459
Internal energy at 298.15 K (Hartree): -423.010083
Enthalpy at 298.15 K (Hartree): -423.009138
Free energy at 298.15 K (Hartree): -423.047109
Heat capacity at 298.15 K (cal/mol K): 26.928
Atomization energy at 0 K (kcal/mol): -1855.6489070031
Atomization energy at 298.15 K (kcal/mol): -1868.5348043181
Atomization enthalpy at 298.15 K (kcal/mol): -1879.203084827
Atomization free energy at 298.15 K (kcal/mol): -1725.3711360041