Molecule SMILES: CC1C(C)C(=O)C1C#C
Rotational constants A, B, C (GHz): 2.49691, 1.35294, 1.02703
Dipole moment mu (Debye): 2.828
Isotropic polarizability alpha (Bohr^3): 82.38
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1216.9421
Zero-point vibrational energy (Hartree): 0.156247
Internal energy at 0 K (Hartree): -385.871541
Internal energy at 298.15 K (Hartree): -385.861833
Enthalpy at 298.15 K (Hartree): -385.860889
Free energy at 298.15 K (Hartree): -385.906051
Heat capacity at 298.15 K (cal/mol K): 35.805
Atomization energy at 0 K (kcal/mol): -1901.387410504
Atomization energy at 298.15 K (kcal/mol): -1912.1830753401
Atomization enthalpy at 298.15 K (kcal/mol): -1922.851983358
Atomization free energy at 298.15 K (kcal/mol): -1773.7878479171