Molecule SMILES: O=CC1=CC(CC1)C#C
Rotational constants A, B, C (GHz): 4.529, 0.88486, 0.77965
Dipole moment mu (Debye): 2.7076
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0605
HOMO-LUMO gap (Hartree): 0.1923
Electronic spatial extent r2 (Bohr^2): 1419.2687
Zero-point vibrational energy (Hartree): 0.135023
Internal energy at 0 K (Hartree): -384.68427
Internal energy at 298.15 K (Hartree): -384.675696
Enthalpy at 298.15 K (Hartree): -384.674751
Free energy at 298.15 K (Hartree): -384.717891
Heat capacity at 298.15 K (cal/mol K): 31.651
Atomization energy at 0 K (kcal/mol): -1784.2157924791
Atomization energy at 298.15 K (kcal/mol): -1793.945947033
Atomization enthalpy at 298.15 K (kcal/mol): -1803.428235532
Atomization free energy at 298.15 K (kcal/mol): -1669.4293361631