Molecule SMILES: CCC1(O)COC1CO
Rotational constants A, B, C (GHz): 2.7188, 1.03182, 0.95017
Dipole moment mu (Debye): 3.6732
Isotropic polarizability alpha (Bohr^3): 74.5
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1362.8742
Zero-point vibrational energy (Hartree): 0.180247
Internal energy at 0 K (Hartree): -461.337127
Internal energy at 298.15 K (Hartree): -461.326863
Enthalpy at 298.15 K (Hartree): -461.325919
Free energy at 298.15 K (Hartree): -461.372826
Heat capacity at 298.15 K (cal/mol K): 37.275
Atomization energy at 0 K (kcal/mol): -1919.8524903381
Atomization energy at 298.15 K (kcal/mol): -1932.0751106401
Atomization enthalpy at 298.15 K (kcal/mol): -1943.9300106681
Atomization free energy at 298.15 K (kcal/mol): -1779.116026836