Molecule SMILES: CCC(C#C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.06987, 1.34028, 0.96266
Dipole moment mu (Debye): 1.2034
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1323.2988
Zero-point vibrational energy (Hartree): 0.17903
Internal energy at 0 K (Hartree): -387.044674
Internal energy at 298.15 K (Hartree): -387.034313
Enthalpy at 298.15 K (Hartree): -387.033369
Free energy at 298.15 K (Hartree): -387.080128
Heat capacity at 298.15 K (cal/mol K): 38.255
Atomization energy at 0 K (kcal/mol): -2009.6873062871
Atomization energy at 298.15 K (kcal/mol): -2021.8503132341
Atomization enthalpy at 298.15 K (kcal/mol): -2033.705213262
Atomization free energy at 298.15 K (kcal/mol): -1869.3091504241