Molecule SMILES: CC(C)C1NC1(C)C#N
Rotational constants A, B, C (GHz): 2.77394, 0.96629, 0.94352
Dipole moment mu (Debye): 3.2817
Isotropic polarizability alpha (Bohr^3): 84.65
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 1407.3887
Zero-point vibrational energy (Hartree): 0.180804
Internal energy at 0 K (Hartree): -383.275166
Internal energy at 298.15 K (Hartree): -383.26479
Enthalpy at 298.15 K (Hartree): -383.263846
Free energy at 298.15 K (Hartree): -383.310556
Heat capacity at 298.15 K (cal/mol K): 37.734
Atomization energy at 0 K (kcal/mol): -1993.448000876
Atomization energy at 298.15 K (kcal/mol): -2005.6009676791
Atomization enthalpy at 298.15 K (kcal/mol): -2017.455867707
Atomization free energy at 298.15 K (kcal/mol): -1852.6694942711