Molecule SMILES: O=CC1CCOC1C#C
Rotational constants A, B, C (GHz): 2.16102, 1.48132, 1.05581
Dipole moment mu (Debye): 2.3175
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1154.9338
Zero-point vibrational energy (Hartree): 0.134656
Internal energy at 0 K (Hartree): -421.798064
Internal energy at 298.15 K (Hartree): -421.789207
Enthalpy at 298.15 K (Hartree): -421.788263
Free energy at 298.15 K (Hartree): -421.832995
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1718.9466988621
Atomization energy at 298.15 K (kcal/mol): -1728.4986408601
Atomization enthalpy at 298.15 K (kcal/mol): -1737.981556868
Atomization free energy at 298.15 K (kcal/mol): -1604.7262556641