Molecule SMILES: CC1CC2COC12CO
Rotational constants A, B, C (GHz): 2.15816, 1.62802, 1.25708
Dipole moment mu (Debye): 2.3299
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1117.9814
Zero-point vibrational energy (Hartree): 0.1824
Internal energy at 0 K (Hartree): -424.194574
Internal energy at 298.15 K (Hartree): -424.185613
Enthalpy at 298.15 K (Hartree): -424.184669
Free energy at 298.15 K (Hartree): -424.228298
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1967.0750526241
Atomization energy at 298.15 K (kcal/mol): -1980.1159446621
Atomization enthalpy at 298.15 K (kcal/mol): -1991.97084469
Atomization free energy at 298.15 K (kcal/mol): -1825.3552825191