Molecule SMILES: C#CC1C2C=CC1C2=O
Rotational constants A, B, C (GHz): 3.83094, 1.31476, 1.21448
Dipole moment mu (Debye): 2.0082
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1025.2388
Zero-point vibrational energy (Hartree): 0.111974
Internal energy at 0 K (Hartree): -383.436981
Internal energy at 298.15 K (Hartree): -383.429617
Enthalpy at 298.15 K (Hartree): -383.428673
Free energy at 298.15 K (Hartree): -383.468676
Heat capacity at 298.15 K (cal/mol K): 28.92
Atomization energy at 0 K (kcal/mol): -1629.3823392921
Atomization energy at 298.15 K (kcal/mol): -1638.0946742481
Atomization enthalpy at 298.15 K (kcal/mol): -1646.391598246
Atomization free energy at 298.15 K (kcal/mol): -1526.7582624141