Molecule SMILES: CC1(O)CCC1C1CO1
Rotational constants A, B, C (GHz): 2.78627, 1.22105, 1.10497
Dipole moment mu (Debye): 0.6521
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1210.7502
Zero-point vibrational energy (Hartree): 0.181055
Internal energy at 0 K (Hartree): -424.195919
Internal energy at 298.15 K (Hartree): -424.186661
Enthalpy at 298.15 K (Hartree): -424.185716
Free energy at 298.15 K (Hartree): -424.229683
Heat capacity at 298.15 K (cal/mol K): 35.443
Atomization energy at 0 K (kcal/mol): -1967.9190522291
Atomization energy at 298.15 K (kcal/mol): -1980.7735740941
Atomization enthalpy at 298.15 K (kcal/mol): -1992.627846613
Atomization free energy at 298.15 K (kcal/mol): -1826.2243824841