Molecule SMILES: CC1CC(=O)C1CC#C
Rotational constants A, B, C (GHz): 2.65277, 1.15684, 0.89998
Dipole moment mu (Debye): 3.1288
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0194
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1328.2604
Zero-point vibrational energy (Hartree): 0.156457
Internal energy at 0 K (Hartree): -385.867295
Internal energy at 298.15 K (Hartree): -385.857745
Enthalpy at 298.15 K (Hartree): -385.856801
Free energy at 298.15 K (Hartree): -385.90225
Heat capacity at 298.15 K (cal/mol K): 35.131
Atomization energy at 0 K (kcal/mol): -1898.7230072901
Atomization energy at 298.15 K (kcal/mol): -1909.6178185481
Atomization enthalpy at 298.15 K (kcal/mol): -1920.286726566
Atomization free energy at 298.15 K (kcal/mol): -1771.402686208