Molecule SMILES: CCC(OC1CC1)C=O
Rotational constants A, B, C (GHz): 2.02486, 1.12922, 0.81416
Dipole moment mu (Debye): 2.0122
Isotropic polarizability alpha (Bohr^3): 80.07
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1479.4816
Zero-point vibrational energy (Hartree): 0.179219
Internal energy at 0 K (Hartree): -424.212889
Internal energy at 298.15 K (Hartree): -424.202616
Enthalpy at 298.15 K (Hartree): -424.201672
Free energy at 298.15 K (Hartree): -424.249576
Heat capacity at 298.15 K (cal/mol K): 36.382
Atomization energy at 0 K (kcal/mol): -1978.5678799591
Atomization energy at 298.15 K (kcal/mol): -1990.785480189
Atomization enthalpy at 298.15 K (kcal/mol): -2002.640380217
Atomization free energy at 298.15 K (kcal/mol): -1838.707419021