Molecule SMILES: CC(C)C1CNC1C#N
Rotational constants A, B, C (GHz): 2.07809, 1.44916, 0.94877
Dipole moment mu (Debye): 4.4523
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1290.0118
Zero-point vibrational energy (Hartree): 0.182587
Internal energy at 0 K (Hartree): -383.265723
Internal energy at 298.15 K (Hartree): -383.256044
Enthalpy at 298.15 K (Hartree): -383.2551
Free energy at 298.15 K (Hartree): -383.300416
Heat capacity at 298.15 K (cal/mol K): 35.651
Atomization energy at 0 K (kcal/mol): -1987.522433389
Atomization energy at 298.15 K (kcal/mol): -2000.112773965
Atomization enthalpy at 298.15 K (kcal/mol): -2011.967673993
Atomization free energy at 298.15 K (kcal/mol): -1846.306553011