Molecule SMILES: CC1C(CO)CCC1=O
Rotational constants A, B, C (GHz): 2.98649, 1.10024, 0.88488
Dipole moment mu (Debye): 3.1628
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1338.4579
Zero-point vibrational energy (Hartree): 0.18213
Internal energy at 0 K (Hartree): -424.258983
Internal energy at 298.15 K (Hartree): -424.249487
Enthalpy at 298.15 K (Hartree): -424.248543
Free energy at 298.15 K (Hartree): -424.293455
Heat capacity at 298.15 K (cal/mol K): 35.396
Atomization energy at 0 K (kcal/mol): -2007.4922798051
Atomization energy at 298.15 K (kcal/mol): -2020.197454528
Atomization enthalpy at 298.15 K (kcal/mol): -2032.052354556
Atomization free energy at 298.15 K (kcal/mol): -1866.241886432