Molecule SMILES: CCCC(CO)CC#C
Rotational constants A, B, C (GHz): 3.18502, 0.74393, 0.63482
Dipole moment mu (Debye): 1.9067
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1818.5778
Zero-point vibrational energy (Hartree): 0.203039
Internal energy at 0 K (Hartree): -388.261373
Internal energy at 298.15 K (Hartree): -388.2502
Enthalpy at 298.15 K (Hartree): -388.249256
Free energy at 298.15 K (Hartree): -388.298246
Heat capacity at 298.15 K (cal/mol K): 40.478
Atomization energy at 0 K (kcal/mol): -2145.325259164
Atomization energy at 298.15 K (kcal/mol): -2158.7558342911
Atomization enthalpy at 298.15 K (kcal/mol): -2171.796726329
Atomization free energy at 298.15 K (kcal/mol): -1992.4665768001