Molecule SMILES: COC1CCC2OC12C
Rotational constants A, B, C (GHz): 2.45007, 1.48836, 1.07673
Dipole moment mu (Debye): 2.5655
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1200.0922
Zero-point vibrational energy (Hartree): 0.181784
Internal energy at 0 K (Hartree): -424.219599
Internal energy at 298.15 K (Hartree): -424.210486
Enthalpy at 298.15 K (Hartree): -424.209542
Free energy at 298.15 K (Hartree): -424.253295
Heat capacity at 298.15 K (cal/mol K): 34.321
Atomization energy at 0 K (kcal/mol): -1982.7784653491
Atomization energy at 298.15 K (kcal/mol): -1995.723976019
Atomization enthalpy at 298.15 K (kcal/mol): -2007.578876047
Atomization free energy at 298.15 K (kcal/mol): -1841.0411249921