Molecule SMILES: CC1(CNCC#N)CN1
Rotational constants A, B, C (GHz): 4.08913, 0.68357, 0.66941
Dipole moment mu (Debye): 4.8645
Isotropic polarizability alpha (Bohr^3): 80.98
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0253
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1725.1962
Zero-point vibrational energy (Hartree): 0.170896
Internal energy at 0 K (Hartree): -399.305412
Internal energy at 298.15 K (Hartree): -399.295597
Enthalpy at 298.15 K (Hartree): -399.294653
Free energy at 298.15 K (Hartree): -399.341019
Heat capacity at 298.15 K (cal/mol K): 35.216
Atomization energy at 0 K (kcal/mol): -1863.823466746
Atomization energy at 298.15 K (kcal/mol): -1875.439285845
Atomization enthalpy at 298.15 K (kcal/mol): -1886.701189868
Atomization free energy at 298.15 K (kcal/mol): -1729.5585035611