Molecule SMILES: CC1C(C)C1(C=O)C#C
Rotational constants A, B, C (GHz): 2.14433, 1.31932, 1.20235
Dipole moment mu (Debye): 2.0865
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1188.8487
Zero-point vibrational energy (Hartree): 0.155566
Internal energy at 0 K (Hartree): -385.862894
Internal energy at 298.15 K (Hartree): -385.852852
Enthalpy at 298.15 K (Hartree): -385.851908
Free energy at 298.15 K (Hartree): -385.897167
Heat capacity at 298.15 K (cal/mol K): 36.991
Atomization energy at 0 K (kcal/mol): -1895.961340181
Atomization energy at 298.15 K (kcal/mol): -1906.5474170111
Atomization enthalpy at 298.15 K (kcal/mol): -1917.216325029
Atomization free energy at 298.15 K (kcal/mol): -1768.2130579611