Molecule SMILES: CCC(C=O)C(C)CO
Rotational constants A, B, C (GHz): 2.28199, 1.00043, 0.73851
Dipole moment mu (Debye): 1.6204
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1584.97
Zero-point vibrational energy (Hartree): 0.202203
Internal energy at 0 K (Hartree): -425.437165
Internal energy at 298.15 K (Hartree): -425.425659
Enthalpy at 298.15 K (Hartree): -425.424715
Free energy at 298.15 K (Hartree): -425.474676
Heat capacity at 298.15 K (cal/mol K): 40.384
Atomization energy at 0 K (kcal/mol): -2118.9604685291
Atomization energy at 298.15 K (kcal/mol): -2132.18145565
Atomization enthalpy at 298.15 K (kcal/mol): -2145.222347688
Atomization free energy at 298.15 K (kcal/mol): -1966.246113235