Molecule SMILES: CC#CC1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.81307, 0.80747, 0.73422
Dipole moment mu (Debye): 2.1996
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1569.7007
Zero-point vibrational energy (Hartree): 0.132882
Internal energy at 0 K (Hartree): -421.803361
Internal energy at 298.15 K (Hartree): -421.79336
Enthalpy at 298.15 K (Hartree): -421.792416
Free energy at 298.15 K (Hartree): -421.840293
Heat capacity at 298.15 K (cal/mol K): 34.147
Atomization energy at 0 K (kcal/mol): -1722.2706140351
Atomization energy at 298.15 K (kcal/mol): -1731.1046857371
Atomization enthalpy at 298.15 K (kcal/mol): -1740.587601745
Atomization free energy at 298.15 K (kcal/mol): -1609.305816346