Molecule SMILES: OC1CC2(OC12)C1CO1
Rotational constants A, B, C (GHz): 4.90279, 1.0291, 0.98208
Dipole moment mu (Debye): 2.0523
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.3065
Electronic spatial extent r2 (Bohr^2): 1213.2699
Zero-point vibrational energy (Hartree): 0.13486
Internal energy at 0 K (Hartree): -458.891968
Internal energy at 298.15 K (Hartree): -458.883989
Enthalpy at 298.15 K (Hartree): -458.883045
Free energy at 298.15 K (Hartree): -458.924909
Heat capacity at 298.15 K (cal/mol K): 30.196
Atomization energy at 0 K (kcal/mol): -1641.1964512351
Atomization energy at 298.15 K (kcal/mol): -1651.298718626
Atomization enthalpy at 298.15 K (kcal/mol): -1660.781634634
Atomization free energy at 298.15 K (kcal/mol): -1525.471241455