Molecule SMILES: CC(CC1NC1C)C#N
Rotational constants A, B, C (GHz): 3.38311, 0.80213, 0.71546
Dipole moment mu (Debye): 4.827
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2985
Electronic spatial extent r2 (Bohr^2): 1624.0099
Zero-point vibrational energy (Hartree): 0.181866
Internal energy at 0 K (Hartree): -383.269841
Internal energy at 298.15 K (Hartree): -383.259648
Enthalpy at 298.15 K (Hartree): -383.258704
Free energy at 298.15 K (Hartree): -383.306067
Heat capacity at 298.15 K (cal/mol K): 36.591
Atomization energy at 0 K (kcal/mol): -1990.106515451
Atomization energy at 298.15 K (kcal/mol): -2002.3743164011
Atomization enthalpy at 298.15 K (kcal/mol): -2014.229216429
Atomization free energy at 298.15 K (kcal/mol): -1849.85260637