Molecule SMILES: CC1(C)C2OC1C21CO1
Rotational constants A, B, C (GHz): 3.16999, 1.47965, 1.15965
Dipole moment mu (Debye): 3.2566
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3138
Electronic spatial extent r2 (Bohr^2): 1094.1965
Zero-point vibrational energy (Hartree): 0.156731
Internal energy at 0 K (Hartree): -422.924695
Internal energy at 298.15 K (Hartree): -422.91631
Enthalpy at 298.15 K (Hartree): -422.915365
Free energy at 298.15 K (Hartree): -422.957031
Heat capacity at 298.15 K (cal/mol K): 33.046
Atomization energy at 0 K (kcal/mol): -1798.0661711271
Atomization energy at 298.15 K (kcal/mol): -1809.691402861
Atomization enthalpy at 298.15 K (kcal/mol): -1820.3596833701
Atomization free energy at 298.15 K (kcal/mol): -1668.846380302