Molecule SMILES: CC1C(O)C1(C)C#C
Rotational constants A, B, C (GHz): 3.0543, 1.49775, 1.40918
Dipole moment mu (Debye): 1.8272
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0508
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1003.0075
Zero-point vibrational energy (Hartree): 0.150443
Internal energy at 0 K (Hartree): -347.757634
Internal energy at 298.15 K (Hartree): -347.748207
Enthalpy at 298.15 K (Hartree): -347.747263
Free energy at 298.15 K (Hartree): -347.790979
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1733.757793789
Atomization energy at 298.15 K (kcal/mol): -1743.840608401
Atomization enthalpy at 298.15 K (kcal/mol): -1753.917147923
Atomization free energy at 298.15 K (kcal/mol): -1614.554301622