Molecule SMILES: CC1(CC=O)CC1C#C
Rotational constants A, B, C (GHz): 4.50385, 0.80773, 0.76705
Dipole moment mu (Debye): 2.1441
Isotropic polarizability alpha (Bohr^3): 84.11
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1493.5068
Zero-point vibrational energy (Hartree): 0.155366
Internal energy at 0 K (Hartree): -385.857914
Internal energy at 298.15 K (Hartree): -385.84795
Enthalpy at 298.15 K (Hartree): -385.847006
Free energy at 298.15 K (Hartree): -385.893223
Heat capacity at 298.15 K (cal/mol K): 36.201
Atomization energy at 0 K (kcal/mol): -1892.836345361
Atomization energy at 298.15 K (kcal/mol): -1903.4713678931
Atomization enthalpy at 298.15 K (kcal/mol): -1914.140275911
Atomization free energy at 298.15 K (kcal/mol): -1765.738162465