Molecule SMILES: CC1(CO)CC11COC1
Rotational constants A, B, C (GHz): 3.14665, 1.07048, 0.9553
Dipole moment mu (Debye): 1.7573
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1308.1248
Zero-point vibrational energy (Hartree): 0.180793
Internal energy at 0 K (Hartree): -424.181986
Internal energy at 298.15 K (Hartree): -424.172274
Enthalpy at 298.15 K (Hartree): -424.171329
Free energy at 298.15 K (Hartree): -424.216553
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1959.1759693321
Atomization energy at 298.15 K (kcal/mol): -1971.7456021111
Atomization enthalpy at 298.15 K (kcal/mol): -1983.59987463
Atomization free energy at 298.15 K (kcal/mol): -1817.985189314