Molecule SMILES: CCCC1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.52359, 1.034, 0.81367
Dipole moment mu (Debye): 3.2313
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1485.3284
Zero-point vibrational energy (Hartree): 0.180202
Internal energy at 0 K (Hartree): -424.237512
Internal energy at 298.15 K (Hartree): -424.227436
Enthalpy at 298.15 K (Hartree): -424.226492
Free energy at 298.15 K (Hartree): -424.273272
Heat capacity at 298.15 K (cal/mol K): 36.519
Atomization energy at 0 K (kcal/mol): -1994.0190340661
Atomization energy at 298.15 K (kcal/mol): -2006.3602535691
Atomization enthalpy at 298.15 K (kcal/mol): -2018.2151535971
Atomization free energy at 298.15 K (kcal/mol): -1853.5768722851