Molecule SMILES: O=CC12CCC1C2C#N
Rotational constants A, B, C (GHz): 2.61157, 1.40202, 1.11148
Dipole moment mu (Debye): 3.7971
Isotropic polarizability alpha (Bohr^3): 75.1
HOMO energy (Hartree): -0.2685
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1101.432
Zero-point vibrational energy (Hartree): 0.124106
Internal energy at 0 K (Hartree): -400.747348
Internal energy at 298.15 K (Hartree): -400.739263
Enthalpy at 298.15 K (Hartree): -400.738319
Free energy at 298.15 K (Hartree): -400.780272
Heat capacity at 298.15 K (cal/mol K): 29.613
Atomization energy at 0 K (kcal/mol): -1675.1936338371
Atomization energy at 298.15 K (kcal/mol): -1684.3414600391
Atomization enthalpy at 298.15 K (kcal/mol): -1693.231380042
Atomization free energy at 298.15 K (kcal/mol): -1566.3471777151