Molecule SMILES: CC1CCOC1C#C
Rotational constants A, B, C (GHz): 2.53785, 2.1368, 1.46275
Dipole moment mu (Debye): 1.6959
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0398
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 927.4742
Zero-point vibrational energy (Hartree): 0.153356
Internal energy at 0 K (Hartree): -347.777354
Internal energy at 298.15 K (Hartree): -347.769065
Enthalpy at 298.15 K (Hartree): -347.768121
Free energy at 298.15 K (Hartree): -347.810405
Heat capacity at 298.15 K (cal/mol K): 30.534
Atomization energy at 0 K (kcal/mol): -1746.132271269
Atomization energy at 298.15 K (kcal/mol): -1756.9291911231
Atomization enthalpy at 298.15 K (kcal/mol): -1767.005730645
Atomization free energy at 298.15 K (kcal/mol): -1626.744291456