Molecule SMILES: CC(C)CCC(=O)C=O
Rotational constants A, B, C (GHz): 3.23295, 0.70594, 0.60775
Dipole moment mu (Debye): 1.2092
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0933
HOMO-LUMO gap (Hartree): 0.1568
Electronic spatial extent r2 (Bohr^2): 1848.1024
Zero-point vibrational energy (Hartree): 0.178417
Internal energy at 0 K (Hartree): -424.258157
Internal energy at 298.15 K (Hartree): -424.247284
Enthalpy at 298.15 K (Hartree): -424.24634
Free energy at 298.15 K (Hartree): -424.295766
Heat capacity at 298.15 K (cal/mol K): 37.773
Atomization energy at 0 K (kcal/mol): -2006.9739573711
Atomization energy at 298.15 K (kcal/mol): -2018.8150522011
Atomization enthalpy at 298.15 K (kcal/mol): -2030.669952229
Atomization free energy at 298.15 K (kcal/mol): -1867.6920597311