Molecule SMILES: OC(C#C)C1CCC1O
Rotational constants A, B, C (GHz): 2.93545, 1.18522, 1.0156
Dipole moment mu (Debye): 2.5683
Isotropic polarizability alpha (Bohr^3): 76.78
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1220.4009
Zero-point vibrational energy (Hartree): 0.157852
Internal energy at 0 K (Hartree): -422.972664
Internal energy at 298.15 K (Hartree): -422.963401
Enthalpy at 298.15 K (Hartree): -422.962457
Free energy at 298.15 K (Hartree): -423.006552
Heat capacity at 298.15 K (cal/mol K): 35.267
Atomization energy at 0 K (kcal/mol): -1828.1671503481
Atomization energy at 298.15 K (kcal/mol): -1839.24142918
Atomization enthalpy at 298.15 K (kcal/mol): -1849.910337198
Atomization free energy at 298.15 K (kcal/mol): -1699.921253491