Molecule SMILES: CC1OCC=C1CC#C
Rotational constants A, B, C (GHz): 3.00684, 1.16021, 0.94114
Dipole moment mu (Debye): 1.4667
Isotropic polarizability alpha (Bohr^3): 83.42
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0116
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1278.8616
Zero-point vibrational energy (Hartree): 0.157426
Internal energy at 0 K (Hartree): -385.863136
Internal energy at 298.15 K (Hartree): -385.853825
Enthalpy at 298.15 K (Hartree): -385.85288
Free energy at 298.15 K (Hartree): -385.897833
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1896.113197359
Atomization energy at 298.15 K (kcal/mol): -1907.157983268
Atomization enthalpy at 298.15 K (kcal/mol): -1917.826263777
Atomization free energy at 298.15 K (kcal/mol): -1768.630978955