Molecule SMILES: COC12CC1(CC2)OC
Rotational constants A, B, C (GHz): 2.85475, 1.19877, 0.99468
Dipole moment mu (Debye): 1.7387
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1298.3837
Zero-point vibrational energy (Hartree): 0.180284
Internal energy at 0 K (Hartree): -424.170544
Internal energy at 298.15 K (Hartree): -424.160814
Enthalpy at 298.15 K (Hartree): -424.15987
Free energy at 298.15 K (Hartree): -424.205416
Heat capacity at 298.15 K (cal/mol K): 35.497
Atomization energy at 0 K (kcal/mol): -1951.9960113541
Atomization energy at 298.15 K (kcal/mol): -1964.5543489711
Atomization enthalpy at 298.15 K (kcal/mol): -1976.409248999
Atomization free energy at 298.15 K (kcal/mol): -1810.9966215811