Molecule SMILES: OC(CC1CCO1)C#C
Rotational constants A, B, C (GHz): 3.88081, 0.80492, 0.76423
Dipole moment mu (Debye): 2.7136
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1539.3559
Zero-point vibrational energy (Hartree): 0.157158
Internal energy at 0 K (Hartree): -422.964721
Internal energy at 298.15 K (Hartree): -422.955047
Enthalpy at 298.15 K (Hartree): -422.954103
Free energy at 298.15 K (Hartree): -423.000183
Heat capacity at 298.15 K (cal/mol K): 34.824
Atomization energy at 0 K (kcal/mol): -1823.1828463611
Atomization energy at 298.15 K (kcal/mol): -1833.9992189941
Atomization enthalpy at 298.15 K (kcal/mol): -1844.668127012
Atomization free energy at 298.15 K (kcal/mol): -1695.9246486701