Molecule SMILES: CC(C)C1(NC1C)C#N
Rotational constants A, B, C (GHz): 1.84182, 1.46386, 1.13355
Dipole moment mu (Debye): 3.1175
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0186
HOMO-LUMO gap (Hartree): 0.2845
Electronic spatial extent r2 (Bohr^2): 1243.0615
Zero-point vibrational energy (Hartree): 0.180964
Internal energy at 0 K (Hartree): -383.275264
Internal energy at 298.15 K (Hartree): -383.264935
Enthalpy at 298.15 K (Hartree): -383.263991
Free energy at 298.15 K (Hartree): -383.310288
Heat capacity at 298.15 K (cal/mol K): 37.719
Atomization energy at 0 K (kcal/mol): -1993.509496758
Atomization energy at 298.15 K (kcal/mol): -2005.691956484
Atomization enthalpy at 298.15 K (kcal/mol): -2017.546856512
Atomization free energy at 298.15 K (kcal/mol): -1852.501321859