Molecule SMILES: O=C1CC(CO1)C1CC1
Rotational constants A, B, C (GHz): 3.63518, 1.03655, 0.92206
Dipole moment mu (Debye): 4.4094
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1302.8014
Zero-point vibrational energy (Hartree): 0.160492
Internal energy at 0 K (Hartree): -423.062064
Internal energy at 298.15 K (Hartree): -423.05392
Enthalpy at 298.15 K (Hartree): -423.052976
Free energy at 298.15 K (Hartree): -423.095571
Heat capacity at 298.15 K (cal/mol K): 30.7
Atomization energy at 0 K (kcal/mol): -1884.2664549481
Atomization energy at 298.15 K (kcal/mol): -1896.0429163511
Atomization enthalpy at 298.15 K (kcal/mol): -1906.711824369
Atomization free energy at 298.15 K (kcal/mol): -1755.781477162