Molecule SMILES: C(C1CN1)C1=CN=CN1
Rotational constants A, B, C (GHz): 5.14083, 0.95487, 0.83377
Dipole moment mu (Debye): 3.4613
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1351.8873
Zero-point vibrational energy (Hartree): 0.151165
Internal energy at 0 K (Hartree): -398.138367
Internal energy at 298.15 K (Hartree): -398.13057
Enthalpy at 298.15 K (Hartree): -398.129626
Free energy at 298.15 K (Hartree): -398.171432
Heat capacity at 298.15 K (cal/mol K): 29.345
Atomization energy at 0 K (kcal/mol): -1759.3438457551
Atomization energy at 298.15 K (kcal/mol): -1770.448872528
Atomization enthalpy at 298.15 K (kcal/mol): -1780.524784541
Atomization free energy at 298.15 K (kcal/mol): -1636.854716464