Molecule SMILES: CC1(CO1)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.57094, 1.39944, 1.24002
Dipole moment mu (Debye): 1.5055
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1138.4114
Zero-point vibrational energy (Hartree): 0.180281
Internal energy at 0 K (Hartree): -424.196799
Internal energy at 298.15 K (Hartree): -424.187292
Enthalpy at 298.15 K (Hartree): -424.186348
Free energy at 298.15 K (Hartree): -424.230878
Heat capacity at 298.15 K (cal/mol K): 36.179
Atomization energy at 0 K (kcal/mol): -1968.4712601491
Atomization energy at 298.15 K (kcal/mol): -1981.169532273
Atomization enthalpy at 298.15 K (kcal/mol): -1993.024432301
Atomization free energy at 298.15 K (kcal/mol): -1826.974255739