Molecule SMILES: C1CC1(CC#N)N2CC2
Rotational constants A, B, C (GHz): 3.76893, 1.06335, 0.93759
Dipole moment mu (Debye): 4.0177
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2728
Electronic spatial extent r2 (Bohr^2): 1272.4156
Zero-point vibrational energy (Hartree): 0.158789
Internal energy at 0 K (Hartree): -382.035997
Internal energy at 298.15 K (Hartree): -382.027218
Enthalpy at 298.15 K (Hartree): -382.026273
Free energy at 298.15 K (Hartree): -382.069749
Heat capacity at 298.15 K (cal/mol K): 33.073
Atomization energy at 0 K (kcal/mol): -1843.709920769
Atomization energy at 298.15 K (kcal/mol): -1855.0879139571
Atomization enthalpy at 298.15 K (kcal/mol): -1865.756194466
Atomization free energy at 298.15 K (kcal/mol): -1715.274516194