Molecule SMILES: OC1CC2CC(C#N)C12
Rotational constants A, B, C (GHz): 2.14893, 1.89941, 1.25776
Dipole moment mu (Debye): 4.406
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1027.3107
Zero-point vibrational energy (Hartree): 0.149143
Internal energy at 0 K (Hartree): -401.934021
Internal energy at 298.15 K (Hartree): -401.926176
Enthalpy at 298.15 K (Hartree): -401.925232
Free energy at 298.15 K (Hartree): -401.966406
Heat capacity at 298.15 K (cal/mol K): 30.587
Atomization energy at 0 K (kcal/mol): -1791.99000148
Atomization energy at 298.15 K (kcal/mol): -1803.0655353301
Atomization enthalpy at 298.15 K (kcal/mol): -1813.141447343
Atomization free energy at 298.15 K (kcal/mol): -1669.4343562351