Molecule SMILES: CCC1COC1C=O
Rotational constants A, B, C (GHz): 3.16149, 1.50621, 1.19821
Dipole moment mu (Debye): 3.7554
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1054.8862
Zero-point vibrational energy (Hartree): 0.15214
Internal energy at 0 K (Hartree): -384.926612
Internal energy at 298.15 K (Hartree): -384.918016
Enthalpy at 298.15 K (Hartree): -384.917071
Free energy at 298.15 K (Hartree): -384.960626
Heat capacity at 298.15 K (cal/mol K): 29.969
Atomization energy at 0 K (kcal/mol): -1703.117156828
Atomization energy at 298.15 K (kcal/mol): -1713.7208039101
Atomization enthalpy at 298.15 K (kcal/mol): -1723.796715923
Atomization free energy at 298.15 K (kcal/mol): -1584.07744451