Molecule SMILES: CCCC1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.82443, 0.81332, 0.72139
Dipole moment mu (Debye): 2.1953
Isotropic polarizability alpha (Bohr^3): 79.85
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1625.5278
Zero-point vibrational energy (Hartree): 0.180444
Internal energy at 0 K (Hartree): -424.237874
Internal energy at 298.15 K (Hartree): -424.227686
Enthalpy at 298.15 K (Hartree): -424.226742
Free energy at 298.15 K (Hartree): -424.273672
Heat capacity at 298.15 K (cal/mol K): 36.471
Atomization energy at 0 K (kcal/mol): -1994.246192324
Atomization energy at 298.15 K (kcal/mol): -2006.5171308191
Atomization enthalpy at 298.15 K (kcal/mol): -2018.372030847
Atomization free energy at 298.15 K (kcal/mol): -1853.827875885