Molecule SMILES: CC1OC1(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.38547, 1.42702, 1.01356
Dipole moment mu (Debye): 1.6284
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1227.9742
Zero-point vibrational energy (Hartree): 0.156463
Internal energy at 0 K (Hartree): -385.827188
Internal energy at 298.15 K (Hartree): -385.817854
Enthalpy at 298.15 K (Hartree): -385.81691
Free energy at 298.15 K (Hartree): -385.86116
Heat capacity at 298.15 K (cal/mol K): 35.16
Atomization energy at 0 K (kcal/mol): -1873.555503827
Atomization energy at 298.15 K (kcal/mol): -1884.585857029
Atomization enthalpy at 298.15 K (kcal/mol): -1895.254765047
Atomization free energy at 298.15 K (kcal/mol): -1745.618341398