Molecule SMILES: C1C(CO1)CC#CCO
Rotational constants A, B, C (GHz): 4.92585, 0.5716, 0.55134
Dipole moment mu (Debye): 2.0387
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 2001.421
Zero-point vibrational energy (Hartree): 0.157662
Internal energy at 0 K (Hartree): -422.961229
Internal energy at 298.15 K (Hartree): -422.951124
Enthalpy at 298.15 K (Hartree): -422.95018
Free energy at 298.15 K (Hartree): -422.999941
Heat capacity at 298.15 K (cal/mol K): 34.04
Atomization energy at 0 K (kcal/mol): -1820.9915849331
Atomization energy at 298.15 K (kcal/mol): -1831.5375011871
Atomization enthalpy at 298.15 K (kcal/mol): -1842.206409205
Atomization free energy at 298.15 K (kcal/mol): -1695.772791492