Molecule SMILES: CCCC(C=O)C1CC1
Rotational constants A, B, C (GHz): 2.19449, 0.95106, 0.71025
Dipole moment mu (Debye): 2.6866
Isotropic polarizability alpha (Bohr^3): 87.15
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1673.6395
Zero-point vibrational energy (Hartree): 0.203463
Internal energy at 0 K (Hartree): -388.294555
Internal energy at 298.15 K (Hartree): -388.283891
Enthalpy at 298.15 K (Hartree): -388.282947
Free energy at 298.15 K (Hartree): -388.331677
Heat capacity at 298.15 K (cal/mol K): 37.866
Atomization energy at 0 K (kcal/mol): -2166.1472628021
Atomization energy at 298.15 K (kcal/mol): -2179.8972400101
Atomization enthalpy at 298.15 K (kcal/mol): -2192.938132048
Atomization free energy at 298.15 K (kcal/mol): -2013.4448301791