Molecule SMILES: CN(CC#N)C1CCC1
Rotational constants A, B, C (GHz): 4.59661, 0.79446, 0.76653
Dipole moment mu (Debye): 4.2243
Isotropic polarizability alpha (Bohr^3): 84.04
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1542.7808
Zero-point vibrational energy (Hartree): 0.182595
Internal energy at 0 K (Hartree): -383.254409
Internal energy at 298.15 K (Hartree): -383.244877
Enthalpy at 298.15 K (Hartree): -383.243933
Free energy at 298.15 K (Hartree): -383.289489
Heat capacity at 298.15 K (cal/mol K): 34.822
Atomization energy at 0 K (kcal/mol): -1980.422796563
Atomization energy at 298.15 K (kcal/mol): -1993.105380962
Atomization enthalpy at 298.15 K (kcal/mol): -2004.96028099
Atomization free energy at 298.15 K (kcal/mol): -1839.449762168