Molecule SMILES: OC12CC1CC1OC1C2
Rotational constants A, B, C (GHz): 2.98465, 1.48226, 1.21342
Dipole moment mu (Debye): 1.6196
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0755
HOMO-LUMO gap (Hartree): 0.3227
Electronic spatial extent r2 (Bohr^2): 1060.2502
Zero-point vibrational energy (Hartree): 0.160084
Internal energy at 0 K (Hartree): -422.997292
Internal energy at 298.15 K (Hartree): -422.989599
Enthalpy at 298.15 K (Hartree): -422.988654
Free energy at 298.15 K (Hartree): -423.02926
Heat capacity at 298.15 K (cal/mol K): 31.229
Atomization energy at 0 K (kcal/mol): -1843.6214420001
Atomization energy at 298.15 K (kcal/mol): -1855.680909962
Atomization enthalpy at 298.15 K (kcal/mol): -1866.349190471
Atomization free energy at 298.15 K (kcal/mol): -1714.1707278631