Molecule SMILES: CC1(C)CC(=O)C1C#C
Rotational constants A, B, C (GHz): 1.90112, 1.6325, 1.10028
Dipole moment mu (Debye): 2.9572
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1180.7048
Zero-point vibrational energy (Hartree): 0.155506
Internal energy at 0 K (Hartree): -385.873307
Internal energy at 298.15 K (Hartree): -385.863705
Enthalpy at 298.15 K (Hartree): -385.862761
Free energy at 298.15 K (Hartree): -385.907452
Heat capacity at 298.15 K (cal/mol K): 36.284
Atomization energy at 0 K (kcal/mol): -1902.4955913981
Atomization energy at 298.15 K (kcal/mol): -1913.3577721881
Atomization enthalpy at 298.15 K (kcal/mol): -1924.026680206
Atomization free energy at 298.15 K (kcal/mol): -1774.666988026