Molecule SMILES: CC1CCCNC1C#N
Rotational constants A, B, C (GHz): 1.99762, 1.64461, 1.18361
Dipole moment mu (Debye): 4.5074
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1155.1837
Zero-point vibrational energy (Hartree): 0.184949
Internal energy at 0 K (Hartree): -383.298441
Internal energy at 298.15 K (Hartree): -383.289651
Enthalpy at 298.15 K (Hartree): -383.288707
Free energy at 298.15 K (Hartree): -383.33157
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -2008.0532728511
Atomization energy at 298.15 K (kcal/mol): -2021.2014689281
Atomization enthalpy at 298.15 K (kcal/mol): -2033.056368956
Atomization free energy at 298.15 K (kcal/mol): -1865.8559683971