Molecule SMILES: OC(CCC1CO1)C#C
Rotational constants A, B, C (GHz): 4.22638, 0.66978, 0.63101
Dipole moment mu (Debye): 1.0927
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1767.0421
Zero-point vibrational energy (Hartree): 0.156375
Internal energy at 0 K (Hartree): -422.961587
Internal energy at 298.15 K (Hartree): -422.951639
Enthalpy at 298.15 K (Hartree): -422.950695
Free energy at 298.15 K (Hartree): -422.997424
Heat capacity at 298.15 K (cal/mol K): 35.768
Atomization energy at 0 K (kcal/mol): -1821.2162331551
Atomization energy at 298.15 K (kcal/mol): -1831.860668322
Atomization enthalpy at 298.15 K (kcal/mol): -1842.52957634
Atomization free energy at 298.15 K (kcal/mol): -1694.1933513391