Molecule SMILES: CCCC(=O)C1(CC1)O
Rotational constants A, B, C (GHz): 3.5395, 0.86137, 0.74462
Dipole moment mu (Debye): 2.2192
Isotropic polarizability alpha (Bohr^3): 80.41
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.011
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1597.9614
Zero-point vibrational energy (Hartree): 0.179469
Internal energy at 0 K (Hartree): -424.238702
Internal energy at 298.15 K (Hartree): -424.228409
Enthalpy at 298.15 K (Hartree): -424.227465
Free energy at 298.15 K (Hartree): -424.274707
Heat capacity at 298.15 K (cal/mol K): 37.547
Atomization energy at 0 K (kcal/mol): -1994.7657697761
Atomization energy at 298.15 K (kcal/mol): -2006.970819826
Atomization enthalpy at 298.15 K (kcal/mol): -2018.8257198541
Atomization free energy at 298.15 K (kcal/mol): -1854.4773477