Molecule SMILES: CC1CCC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.02415, 1.63386, 1.11964
Dipole moment mu (Debye): 2.8013
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1157.3686
Zero-point vibrational energy (Hartree): 0.157889
Internal energy at 0 K (Hartree): -385.8952
Internal energy at 298.15 K (Hartree): -385.886112
Enthalpy at 298.15 K (Hartree): -385.885168
Free energy at 298.15 K (Hartree): -385.929114
Heat capacity at 298.15 K (cal/mol K): 34.24
Atomization energy at 0 K (kcal/mol): -1916.233645935
Atomization energy at 298.15 K (kcal/mol): -1927.4183663511
Atomization enthalpy at 298.15 K (kcal/mol): -1938.087274369
Atomization free energy at 298.15 K (kcal/mol): -1788.2600879841