Molecule SMILES: CC1C2OC1C2CC#C
Rotational constants A, B, C (GHz): 3.83926, 0.93485, 0.89407
Dipole moment mu (Debye): 1.6652
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2903
Electronic spatial extent r2 (Bohr^2): 1376.9309
Zero-point vibrational energy (Hartree): 0.15735
Internal energy at 0 K (Hartree): -385.783878
Internal energy at 298.15 K (Hartree): -385.77515
Enthalpy at 298.15 K (Hartree): -385.774206
Free energy at 298.15 K (Hartree): -385.817697
Heat capacity at 298.15 K (cal/mol K): 33.428
Atomization energy at 0 K (kcal/mol): -1846.3780890371
Atomization energy at 298.15 K (kcal/mol): -1857.788712693
Atomization enthalpy at 298.15 K (kcal/mol): -1868.457620711
Atomization free energy at 298.15 K (kcal/mol): -1718.344917731