Molecule SMILES: CC1(O)CC=CC1C#C
Rotational constants A, B, C (GHz): 2.29075, 1.56556, 1.17554
Dipole moment mu (Debye): 1.6412
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1117.6313
Zero-point vibrational energy (Hartree): 0.157183
Internal energy at 0 K (Hartree): -385.867289
Internal energy at 298.15 K (Hartree): -385.858179
Enthalpy at 298.15 K (Hartree): -385.857235
Free energy at 298.15 K (Hartree): -385.900593
Heat capacity at 298.15 K (cal/mol K): 35.507
Atomization energy at 0 K (kcal/mol): -1898.7192422361
Atomization energy at 298.15 K (kcal/mol): -1909.890157454
Atomization enthalpy at 298.15 K (kcal/mol): -1920.559065472
Atomization free energy at 298.15 K (kcal/mol): -1770.362903795