Molecule SMILES: CC1CC2(CO2)C1C#N
Rotational constants A, B, C (GHz): 2.34612, 1.5191, 1.06401
Dipole moment mu (Debye): 5.2441
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 1157.4362
Zero-point vibrational energy (Hartree): 0.146778
Internal energy at 0 K (Hartree): -401.933577
Internal energy at 298.15 K (Hartree): -401.924913
Enthalpy at 298.15 K (Hartree): -401.923969
Free energy at 298.15 K (Hartree): -401.967193
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1791.7113874841
Atomization energy at 298.15 K (kcal/mol): -1802.2729914631
Atomization enthalpy at 298.15 K (kcal/mol): -1812.348903476
Atomization free energy at 298.15 K (kcal/mol): -1669.9282058181