Molecule SMILES: CC1CC1C(=O)C#C
Rotational constants A, B, C (GHz): 4.04368, 1.29826, 1.23656
Dipole moment mu (Debye): 2.7124
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1043.9173
Zero-point vibrational energy (Hartree): 0.128444
Internal energy at 0 K (Hartree): -346.576212
Internal energy at 298.15 K (Hartree): -346.56785
Enthalpy at 298.15 K (Hartree): -346.566906
Free energy at 298.15 K (Hartree): -346.609207
Heat capacity at 298.15 K (cal/mol K): 30.486
Atomization energy at 0 K (kcal/mol): -1620.256475905
Atomization energy at 298.15 K (kcal/mol): -1629.2304821141
Atomization enthalpy at 298.15 K (kcal/mol): -1638.121029626
Atomization free energy at 298.15 K (kcal/mol): -1514.2043173601