Molecule SMILES: CC1OC1C1CC1C#C
Rotational constants A, B, C (GHz): 3.3444, 0.98989, 0.83329
Dipole moment mu (Debye): 2.2072
Isotropic polarizability alpha (Bohr^3): 83.33
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1410.1342
Zero-point vibrational energy (Hartree): 0.156815
Internal energy at 0 K (Hartree): -385.825119
Internal energy at 298.15 K (Hartree): -385.81575
Enthalpy at 298.15 K (Hartree): -385.814805
Free energy at 298.15 K (Hartree): -385.859855
Heat capacity at 298.15 K (cal/mol K): 34.78
Atomization energy at 0 K (kcal/mol): -1872.257187706
Atomization energy at 298.15 K (kcal/mol): -1883.265578093
Atomization enthalpy at 298.15 K (kcal/mol): -1893.933858602
Atomization free energy at 298.15 K (kcal/mol): -1744.799442153