Molecule SMILES: CC1(C)CC(C#C)C1=O
Rotational constants A, B, C (GHz): 2.91113, 1.12705, 1.03241
Dipole moment mu (Debye): 2.7368
Isotropic polarizability alpha (Bohr^3): 83.23
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1263.0092
Zero-point vibrational energy (Hartree): 0.155774
Internal energy at 0 K (Hartree): -385.873088
Internal energy at 298.15 K (Hartree): -385.863279
Enthalpy at 298.15 K (Hartree): -385.862334
Free energy at 298.15 K (Hartree): -385.907776
Heat capacity at 298.15 K (cal/mol K): 36.268
Atomization energy at 0 K (kcal/mol): -1902.3581669271
Atomization energy at 298.15 K (kcal/mol): -1913.0904533541
Atomization enthalpy at 298.15 K (kcal/mol): -1923.758733863
Atomization free energy at 298.15 K (kcal/mol): -1774.8703009421