Molecule SMILES: CC1C(CCC1=O)C#C
Rotational constants A, B, C (GHz): 2.37226, 1.30285, 1.16341
Dipole moment mu (Debye): 2.4369
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1174.9597
Zero-point vibrational energy (Hartree): 0.158135
Internal energy at 0 K (Hartree): -385.896005
Internal energy at 298.15 K (Hartree): -385.886973
Enthalpy at 298.15 K (Hartree): -385.886029
Free energy at 298.15 K (Hartree): -385.929972
Heat capacity at 298.15 K (cal/mol K): 34.072
Atomization energy at 0 K (kcal/mol): -1916.7387906801
Atomization energy at 298.15 K (kcal/mol): -1927.9586516001
Atomization enthalpy at 298.15 K (kcal/mol): -1938.627559618
Atomization free energy at 298.15 K (kcal/mol): -1788.7984907061