Molecule SMILES: CCC1(O)CC1C#CC
Rotational constants A, B, C (GHz): 2.77146, 0.85707, 0.7379
Dipole moment mu (Debye): 1.5028
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0528
HOMO-LUMO gap (Hartree): 0.2792
Electronic spatial extent r2 (Bohr^2): 1646.3508
Zero-point vibrational energy (Hartree): 0.179169
Internal energy at 0 K (Hartree): -387.060102
Internal energy at 298.15 K (Hartree): -387.049148
Enthalpy at 298.15 K (Hartree): -387.048204
Free energy at 298.15 K (Hartree): -387.098042
Heat capacity at 298.15 K (cal/mol K): 38.925
Atomization energy at 0 K (kcal/mol): -2019.368515139
Atomization energy at 298.15 K (kcal/mol): -2031.159409249
Atomization enthalpy at 298.15 K (kcal/mol): -2043.014309277
Atomization free energy at 298.15 K (kcal/mol): -1880.55034665