Molecule SMILES: CC(=O)CC1CC1C#C
Rotational constants A, B, C (GHz): 3.14387, 0.90203, 0.74834
Dipole moment mu (Debye): 1.8154
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2322
Electronic spatial extent r2 (Bohr^2): 1521.3329
Zero-point vibrational energy (Hartree): 0.155603
Internal energy at 0 K (Hartree): -385.868394
Internal energy at 298.15 K (Hartree): -385.858333
Enthalpy at 298.15 K (Hartree): -385.857388
Free energy at 298.15 K (Hartree): -385.904941
Heat capacity at 298.15 K (cal/mol K): 36.0
Atomization energy at 0 K (kcal/mol): -1899.4126396811
Atomization energy at 298.15 K (kcal/mol): -1909.98679384
Atomization enthalpy at 298.15 K (kcal/mol): -1920.655074349
Atomization free energy at 298.15 K (kcal/mol): -1773.091312927