Molecule SMILES: O=C1CCC(CO1)C#C
Rotational constants A, B, C (GHz): 4.58871, 0.99416, 0.84701
Dipole moment mu (Debye): 3.9391
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1303.3578
Zero-point vibrational energy (Hartree): 0.13607
Internal energy at 0 K (Hartree): -421.836918
Internal energy at 298.15 K (Hartree): -421.828562
Enthalpy at 298.15 K (Hartree): -421.827618
Free energy at 298.15 K (Hartree): -421.870228
Heat capacity at 298.15 K (cal/mol K): 31.18
Atomization energy at 0 K (kcal/mol): -1743.3279335481
Atomization energy at 298.15 K (kcal/mol): -1753.1942575551
Atomization enthalpy at 298.15 K (kcal/mol): -1762.677173563
Atomization free energy at 298.15 K (kcal/mol): -1628.0902982611