Molecule SMILES: CN(CC#N)CC1CC1
Rotational constants A, B, C (GHz): 5.25249, 0.70001, 0.65557
Dipole moment mu (Debye): 4.2441
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0236
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1716.1456
Zero-point vibrational energy (Hartree): 0.181823
Internal energy at 0 K (Hartree): -383.251677
Internal energy at 298.15 K (Hartree): -383.241842
Enthalpy at 298.15 K (Hartree): -383.240898
Free energy at 298.15 K (Hartree): -383.287064
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -1978.708441975
Atomization energy at 298.15 K (kcal/mol): -1991.200891147
Atomization enthalpy at 298.15 K (kcal/mol): -2003.055791175
Atomization free energy at 298.15 K (kcal/mol): -1837.928052843