Molecule SMILES: CC1COC2CCC12O
Rotational constants A, B, C (GHz): 2.03577, 1.79118, 1.39022
Dipole moment mu (Debye): 2.4917
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1065.987
Zero-point vibrational energy (Hartree): 0.182653
Internal energy at 0 K (Hartree): -424.22321
Internal energy at 298.15 K (Hartree): -424.214467
Enthalpy at 298.15 K (Hartree): -424.213523
Free energy at 298.15 K (Hartree): -424.256409
Heat capacity at 298.15 K (cal/mol K): 34.079
Atomization energy at 0 K (kcal/mol): -1985.0444003481
Atomization energy at 298.15 K (kcal/mol): -1998.2220893481
Atomization enthalpy at 298.15 K (kcal/mol): -2010.076989376
Atomization free energy at 298.15 K (kcal/mol): -1842.995188018