Molecule SMILES: CC1(CC#C)CC1C=O
Rotational constants A, B, C (GHz): 4.41334, 0.80286, 0.77755
Dipole moment mu (Debye): 2.8266
Isotropic polarizability alpha (Bohr^3): 83.81
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1492.5515
Zero-point vibrational energy (Hartree): 0.155896
Internal energy at 0 K (Hartree): -385.859208
Internal energy at 298.15 K (Hartree): -385.849399
Enthalpy at 298.15 K (Hartree): -385.848455
Free energy at 298.15 K (Hartree): -385.894087
Heat capacity at 298.15 K (cal/mol K): 36.009
Atomization energy at 0 K (kcal/mol): -1893.6483420071
Atomization energy at 298.15 K (kcal/mol): -1904.3806284341
Atomization enthalpy at 298.15 K (kcal/mol): -1915.049536452
Atomization free energy at 298.15 K (kcal/mol): -1766.2803302411