Molecule SMILES: CC(C#N)N(C)C1CC1
Rotational constants A, B, C (GHz): 2.74779, 1.00133, 0.98478
Dipole moment mu (Debye): 4.2063
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1360.4114
Zero-point vibrational energy (Hartree): 0.181237
Internal energy at 0 K (Hartree): -383.255598
Internal energy at 298.15 K (Hartree): -383.245591
Enthalpy at 298.15 K (Hartree): -383.244647
Free energy at 298.15 K (Hartree): -383.290563
Heat capacity at 298.15 K (cal/mol K): 36.696
Atomization energy at 0 K (kcal/mol): -1981.168904764
Atomization energy at 298.15 K (kcal/mol): -1993.553422388
Atomization enthalpy at 298.15 K (kcal/mol): -2005.408322416
Atomization free energy at 298.15 K (kcal/mol): -1840.1237068341