Molecule SMILES: CC1=C(NC=N1)C1CN1
Rotational constants A, B, C (GHz): 2.89056, 1.39555, 0.99781
Dipole moment mu (Debye): 1.6553
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1178.8743
Zero-point vibrational energy (Hartree): 0.149997
Internal energy at 0 K (Hartree): -398.144712
Internal energy at 298.15 K (Hartree): -398.136357
Enthalpy at 298.15 K (Hartree): -398.135413
Free energy at 298.15 K (Hartree): -398.178288
Heat capacity at 298.15 K (cal/mol K): 30.831
Atomization energy at 0 K (kcal/mol): -1763.32539036
Atomization energy at 298.15 K (kcal/mol): -1774.080267111
Atomization enthalpy at 298.15 K (kcal/mol): -1784.156179124
Atomization free energy at 298.15 K (kcal/mol): -1641.156918168