Molecule SMILES: CN1CC1C1=NNC=C1
Rotational constants A, B, C (GHz): 3.81607, 1.12585, 1.07688
Dipole moment mu (Debye): 3.1528
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1184.9195
Zero-point vibrational energy (Hartree): 0.149894
Internal energy at 0 K (Hartree): -398.116597
Internal energy at 298.15 K (Hartree): -398.108606
Enthalpy at 298.15 K (Hartree): -398.107662
Free energy at 298.15 K (Hartree): -398.149567
Heat capacity at 298.15 K (cal/mol K): 30.293
Atomization energy at 0 K (kcal/mol): -1745.682974825
Atomization energy at 298.15 K (kcal/mol): -1756.666264852
Atomization enthalpy at 298.15 K (kcal/mol): -1766.742176865
Atomization free energy at 298.15 K (kcal/mol): -1623.134232179