Molecule SMILES: C1CC1CC#CC=O
Rotational constants A, B, C (GHz): 8.63887, 0.70358, 0.67497
Dipole moment mu (Debye): 4.0336
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0571
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1609.6568
Zero-point vibrational energy (Hartree): 0.128815
Internal energy at 0 K (Hartree): -346.568804
Internal energy at 298.15 K (Hartree): -346.560147
Enthalpy at 298.15 K (Hartree): -346.559203
Free energy at 298.15 K (Hartree): -346.604071
Heat capacity at 298.15 K (cal/mol K): 29.378
Atomization energy at 0 K (kcal/mol): -1615.607889233
Atomization energy at 298.15 K (kcal/mol): -1624.396780287
Atomization enthalpy at 298.15 K (kcal/mol): -1633.287327799
Atomization free energy at 298.15 K (kcal/mol): -1510.981431136