Molecule SMILES: O=C1CCC1CCC#N
Rotational constants A, B, C (GHz): 3.92719, 0.80447, 0.70392
Dipole moment mu (Debye): 5.4508
Isotropic polarizability alpha (Bohr^3): 77.33
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.0355
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1558.8295
Zero-point vibrational energy (Hartree): 0.146911
Internal energy at 0 K (Hartree): -401.978256
Internal energy at 298.15 K (Hartree): -401.969211
Enthalpy at 298.15 K (Hartree): -401.968267
Free energy at 298.15 K (Hartree): -402.013138
Heat capacity at 298.15 K (cal/mol K): 32.275
Atomization energy at 0 K (kcal/mol): -1819.7478620951
Atomization energy at 298.15 K (kcal/mol): -1830.070385145
Atomization enthalpy at 298.15 K (kcal/mol): -1840.146297158
Atomization free energy at 298.15 K (kcal/mol): -1698.7591068231