Molecule SMILES: OC1C2CC2C2COC12
Rotational constants A, B, C (GHz): 2.36019, 2.05066, 1.44563
Dipole moment mu (Debye): 2.8133
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 954.1129
Zero-point vibrational energy (Hartree): 0.16206
Internal energy at 0 K (Hartree): -422.998191
Internal energy at 298.15 K (Hartree): -422.99106
Enthalpy at 298.15 K (Hartree): -422.990116
Free energy at 298.15 K (Hartree): -423.02959
Heat capacity at 298.15 K (cal/mol K): 29.263
Atomization energy at 0 K (kcal/mol): -1844.1855725911
Atomization energy at 298.15 K (kcal/mol): -1856.5977006111
Atomization enthalpy at 298.15 K (kcal/mol): -1867.266608629
Atomization free energy at 298.15 K (kcal/mol): -1714.3778058331