Molecule SMILES: CC1C(CC1C#C)C=O
Rotational constants A, B, C (GHz): 3.06663, 1.00194, 0.8835
Dipole moment mu (Debye): 2.5581
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0283
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1355.5823
Zero-point vibrational energy (Hartree): 0.156682
Internal energy at 0 K (Hartree): -385.859632
Internal energy at 298.15 K (Hartree): -385.850112
Enthalpy at 298.15 K (Hartree): -385.849168
Free energy at 298.15 K (Hartree): -385.894517
Heat capacity at 298.15 K (cal/mol K): 34.809
Atomization energy at 0 K (kcal/mol): -1893.914405823
Atomization energy at 298.15 K (kcal/mol): -1904.8280423511
Atomization enthalpy at 298.15 K (kcal/mol): -1915.496950369
Atomization free energy at 298.15 K (kcal/mol): -1766.5501591111