Molecule SMILES: CC1C(O)C=CC1C#C
Rotational constants A, B, C (GHz): 2.11235, 1.59296, 1.30742
Dipole moment mu (Debye): 1.4693
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1087.3995
Zero-point vibrational energy (Hartree): 0.158291
Internal energy at 0 K (Hartree): -385.865431
Internal energy at 298.15 K (Hartree): -385.856354
Enthalpy at 298.15 K (Hartree): -385.85541
Free energy at 298.15 K (Hartree): -385.899067
Heat capacity at 298.15 K (cal/mol K): 34.761
Atomization energy at 0 K (kcal/mol): -1897.5533305141
Atomization energy at 298.15 K (kcal/mol): -1908.744953529
Atomization enthalpy at 298.15 K (kcal/mol): -1919.413861547
Atomization free energy at 298.15 K (kcal/mol): -1769.405325061