Molecule SMILES: OC1CCCC1(O)C#C
Rotational constants A, B, C (GHz): 2.16291, 1.50697, 1.21619
Dipole moment mu (Debye): 0.8484
Isotropic polarizability alpha (Bohr^3): 76.82
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1123.2195
Zero-point vibrational energy (Hartree): 0.158193
Internal energy at 0 K (Hartree): -423.001945
Internal energy at 298.15 K (Hartree): -422.992699
Enthalpy at 298.15 K (Hartree): -422.991755
Free energy at 298.15 K (Hartree): -423.036136
Heat capacity at 298.15 K (cal/mol K): 35.311
Atomization energy at 0 K (kcal/mol): -1846.541241377
Atomization energy at 298.15 K (kcal/mol): -1857.6261878621
Atomization enthalpy at 298.15 K (kcal/mol): -1868.29509588
Atomization free energy at 298.15 K (kcal/mol): -1718.485479747