Molecule SMILES: CC1(CC#C)CCCO1
Rotational constants A, B, C (GHz): 2.94518, 1.13472, 1.06818
Dipole moment mu (Debye): 2.0089
Isotropic polarizability alpha (Bohr^3): 83.99
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1259.4507
Zero-point vibrational energy (Hartree): 0.181105
Internal energy at 0 K (Hartree): -387.072181
Internal energy at 298.15 K (Hartree): -387.062695
Enthalpy at 298.15 K (Hartree): -387.061751
Free energy at 298.15 K (Hartree): -387.106732
Heat capacity at 298.15 K (cal/mol K): 35.957
Atomization energy at 0 K (kcal/mol): -2026.9481963501
Atomization energy at 298.15 K (kcal/mol): -2039.6602736721
Atomization enthalpy at 298.15 K (kcal/mol): -2051.5151737
Atomization free energy at 298.15 K (kcal/mol): -1886.0033998601