Molecule SMILES: CC1=C(NC=C1)C1CN1
Rotational constants A, B, C (GHz): 2.78741, 1.40552, 0.98969
Dipole moment mu (Debye): 0.836
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2012
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1203.9633
Zero-point vibrational energy (Hartree): 0.161248
Internal energy at 0 K (Hartree): -382.082643
Internal energy at 298.15 K (Hartree): -382.074019
Enthalpy at 298.15 K (Hartree): -382.073075
Free energy at 298.15 K (Hartree): -382.116519
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1872.9807055831
Atomization energy at 298.15 K (kcal/mol): -1884.4559626661
Atomization enthalpy at 298.15 K (kcal/mol): -1895.124870684
Atomization free energy at 298.15 K (kcal/mol): -1744.623112124