Molecule SMILES: CC1=CCCC(O)CC1
Rotational constants A, B, C (GHz): 2.78114, 1.14336, 0.88591
Dipole moment mu (Debye): 1.203
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1386.1569
Zero-point vibrational energy (Hartree): 0.206707
Internal energy at 0 K (Hartree): -388.312003
Internal energy at 298.15 K (Hartree): -388.302656
Enthalpy at 298.15 K (Hartree): -388.301712
Free energy at 298.15 K (Hartree): -388.345701
Heat capacity at 298.15 K (cal/mol K): 36.511
Atomization energy at 0 K (kcal/mol): -2177.0960398341
Atomization energy at 298.15 K (kcal/mol): -2191.6724463951
Atomization enthalpy at 298.15 K (kcal/mol): -2204.713338433
Atomization free energy at 298.15 K (kcal/mol): -2022.2450163951