Molecule SMILES: CC1(CC(C1)(C#N)N)C
Rotational constants A, B, C (GHz): 2.90229, 1.1647, 0.97528
Dipole moment mu (Debye): 3.0651
Isotropic polarizability alpha (Bohr^3): 83.65
HOMO energy (Hartree): -0.265
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1289.3322
Zero-point vibrational energy (Hartree): 0.181728
Internal energy at 0 K (Hartree): -383.2819
Internal energy at 298.15 K (Hartree): -383.272124
Enthalpy at 298.15 K (Hartree): -383.27118
Free energy at 298.15 K (Hartree): -383.315889
Heat capacity at 298.15 K (cal/mol K): 37.451
Atomization energy at 0 K (kcal/mol): -1997.673646482
Atomization energy at 298.15 K (kcal/mol): -2010.2031186851
Atomization enthalpy at 298.15 K (kcal/mol): -2022.058018713
Atomization free energy at 298.15 K (kcal/mol): -1856.0159997681