Molecule SMILES: OC(CCC#C)C1CO1
Rotational constants A, B, C (GHz): 3.798, 0.71327, 0.63067
Dipole moment mu (Debye): 1.5878
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0549
HOMO-LUMO gap (Hartree): 0.3114
Electronic spatial extent r2 (Bohr^2): 1736.8587
Zero-point vibrational energy (Hartree): 0.15601
Internal energy at 0 K (Hartree): -422.963383
Internal energy at 298.15 K (Hartree): -422.953306
Enthalpy at 298.15 K (Hartree): -422.952362
Free energy at 298.15 K (Hartree): -422.999371
Heat capacity at 298.15 K (cal/mol K): 36.058
Atomization energy at 0 K (kcal/mol): -1822.3432393191
Atomization energy at 298.15 K (kcal/mol): -1832.906725825
Atomization enthalpy at 298.15 K (kcal/mol): -1843.575633843
Atomization free energy at 298.15 K (kcal/mol): -1695.4151113621