Molecule SMILES: CC1(CCCC#C)CO1
Rotational constants A, B, C (GHz): 4.21942, 0.63968, 0.62051
Dipole moment mu (Debye): 2.0722
Isotropic polarizability alpha (Bohr^3): 85.18
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1852.0277
Zero-point vibrational energy (Hartree): 0.179337
Internal energy at 0 K (Hartree): -387.044838
Internal energy at 298.15 K (Hartree): -387.034488
Enthalpy at 298.15 K (Hartree): -387.033544
Free energy at 298.15 K (Hartree): -387.081026
Heat capacity at 298.15 K (cal/mol K): 37.594
Atomization energy at 0 K (kcal/mol): -2009.7902177631
Atomization energy at 298.15 K (kcal/mol): -2021.9601273091
Atomization enthalpy at 298.15 K (kcal/mol): -2033.815027337
Atomization free energy at 298.15 K (kcal/mol): -1869.8726535061