Molecule SMILES: O=C1CCC11CC1C#N
Rotational constants A, B, C (GHz): 2.70283, 1.37529, 1.1125
Dipole moment mu (Debye): 6.1154
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1113.3094
Zero-point vibrational energy (Hartree): 0.12356
Internal energy at 0 K (Hartree): -400.758484
Internal energy at 298.15 K (Hartree): -400.750218
Enthalpy at 298.15 K (Hartree): -400.749274
Free energy at 298.15 K (Hartree): -400.791962
Heat capacity at 298.15 K (cal/mol K): 30.226
Atomization energy at 0 K (kcal/mol): -1682.1815740611
Atomization energy at 298.15 K (kcal/mol): -1691.2158211341
Atomization enthalpy at 298.15 K (kcal/mol): -1700.105741137
Atomization free energy at 298.15 K (kcal/mol): -1573.6827579251