Molecule SMILES: CC1NC(C#N)C11CC1
Rotational constants A, B, C (GHz): 2.33742, 1.42792, 1.0909
Dipole moment mu (Debye): 4.686
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1176.7427
Zero-point vibrational energy (Hartree): 0.159395
Internal energy at 0 K (Hartree): -382.049309
Internal energy at 298.15 K (Hartree): -382.040532
Enthalpy at 298.15 K (Hartree): -382.039588
Free energy at 298.15 K (Hartree): -382.082851
Heat capacity at 298.15 K (cal/mol K): 33.162
Atomization energy at 0 K (kcal/mol): -1852.063320577
Atomization energy at 298.15 K (kcal/mol): -1863.442568783
Atomization enthalpy at 298.15 K (kcal/mol): -1874.111476801
Atomization free energy at 298.15 K (kcal/mol): -1723.496139112