Molecule SMILES: CC1CC(C1)C#CC=O
Rotational constants A, B, C (GHz): 6.63095, 0.57718, 0.56183
Dipole moment mu (Debye): 4.137
Isotropic polarizability alpha (Bohr^3): 90.26
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0567
HOMO-LUMO gap (Hartree): 0.2039
Electronic spatial extent r2 (Bohr^2): 1967.0826
Zero-point vibrational energy (Hartree): 0.157548
Internal energy at 0 K (Hartree): -385.864118
Internal energy at 298.15 K (Hartree): -385.854367
Enthalpy at 298.15 K (Hartree): -385.853423
Free energy at 298.15 K (Hartree): -385.901534
Heat capacity at 298.15 K (cal/mol K): 33.905
Atomization energy at 0 K (kcal/mol): -1896.7294111971
Atomization energy at 298.15 K (kcal/mol): -1907.4980931461
Atomization enthalpy at 298.15 K (kcal/mol): -1918.167001164
Atomization free energy at 298.15 K (kcal/mol): -1770.9533897641