Molecule SMILES: CC1C(C#N)N1C1CC1
Rotational constants A, B, C (GHz): 2.3501, 1.32547, 1.05012
Dipole moment mu (Debye): 3.1525
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1221.4936
Zero-point vibrational energy (Hartree): 0.158453
Internal energy at 0 K (Hartree): -382.039904
Internal energy at 298.15 K (Hartree): -382.03079
Enthalpy at 298.15 K (Hartree): -382.029845
Free energy at 298.15 K (Hartree): -382.074252
Heat capacity at 298.15 K (cal/mol K): 33.542
Atomization energy at 0 K (kcal/mol): -1846.161598432
Atomization energy at 298.15 K (kcal/mol): -1857.3293761051
Atomization enthalpy at 298.15 K (kcal/mol): -1867.997656614
Atomization free energy at 298.15 K (kcal/mol): -1718.1001892211