Molecule SMILES: COC1(CCCO1)C#C
Rotational constants A, B, C (GHz): 2.35404, 1.49234, 1.18952
Dipole moment mu (Debye): 0.7516
Isotropic polarizability alpha (Bohr^3): 77.23
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0415
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1136.7068
Zero-point vibrational energy (Hartree): 0.157704
Internal energy at 0 K (Hartree): -422.992007
Internal energy at 298.15 K (Hartree): -422.982747
Enthalpy at 298.15 K (Hartree): -422.981803
Free energy at 298.15 K (Hartree): -423.026377
Heat capacity at 298.15 K (cal/mol K): 34.17
Atomization energy at 0 K (kcal/mol): -1840.3050569351
Atomization energy at 298.15 K (kcal/mol): -1851.3812182941
Atomization enthalpy at 298.15 K (kcal/mol): -1862.050126312
Atomization free energy at 298.15 K (kcal/mol): -1712.3616194161