Molecule SMILES: C#CC(=O)CCC1CC1
Rotational constants A, B, C (GHz): 4.61458, 0.66349, 0.60733
Dipole moment mu (Debye): 2.7295
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1814.8547
Zero-point vibrational energy (Hartree): 0.156469
Internal energy at 0 K (Hartree): -385.858302
Internal energy at 298.15 K (Hartree): -385.848503
Enthalpy at 298.15 K (Hartree): -385.847559
Free energy at 298.15 K (Hartree): -385.894508
Heat capacity at 298.15 K (cal/mol K): 35.028
Atomization energy at 0 K (kcal/mol): -1893.079818853
Atomization energy at 298.15 K (kcal/mol): -1903.8183803701
Atomization enthalpy at 298.15 K (kcal/mol): -1914.487288388
Atomization free energy at 298.15 K (kcal/mol): -1766.54451153