Molecule SMILES: CC1C2CC(C#C)C12O
Rotational constants A, B, C (GHz): 2.12153, 1.46294, 1.30437
Dipole moment mu (Debye): 0.9388
Isotropic polarizability alpha (Bohr^3): 81.35
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1115.8365
Zero-point vibrational energy (Hartree): 0.157242
Internal energy at 0 K (Hartree): -385.824342
Internal energy at 298.15 K (Hartree): -385.815175
Enthalpy at 298.15 K (Hartree): -385.81423
Free energy at 298.15 K (Hartree): -385.857662
Heat capacity at 298.15 K (cal/mol K): 35.314
Atomization energy at 0 K (kcal/mol): -1871.7696132131
Atomization energy at 298.15 K (kcal/mol): -1882.9047604181
Atomization enthalpy at 298.15 K (kcal/mol): -1893.573040927
Atomization free energy at 298.15 K (kcal/mol): -1743.4233149161