Molecule SMILES: CC1(COCC=C1)C#C
Rotational constants A, B, C (GHz): 2.46859, 1.3919, 1.28545
Dipole moment mu (Debye): 1.5042
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1116.1724
Zero-point vibrational energy (Hartree): 0.158352
Internal energy at 0 K (Hartree): -385.858976
Internal energy at 298.15 K (Hartree): -385.850192
Enthalpy at 298.15 K (Hartree): -385.849248
Free energy at 298.15 K (Hartree): -385.892003
Heat capacity at 298.15 K (cal/mol K): 33.985
Atomization energy at 0 K (kcal/mol): -1893.502759919
Atomization energy at 298.15 K (kcal/mol): -1904.878243071
Atomization enthalpy at 298.15 K (kcal/mol): -1915.547151089
Atomization free energy at 298.15 K (kcal/mol): -1764.972601485