Molecule SMILES: C1CC2C1N1N=CN=C21
Rotational constants A, B, C (GHz): 3.96976, 1.61339, 1.38812
Dipole moment mu (Debye): 3.6877
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 930.6188
Zero-point vibrational energy (Hartree): 0.128451
Internal energy at 0 K (Hartree): -396.899562
Internal energy at 298.15 K (Hartree): -396.893218
Enthalpy at 298.15 K (Hartree): -396.892274
Free energy at 298.15 K (Hartree): -396.930542
Heat capacity at 298.15 K (cal/mol K): 24.772
Atomization energy at 0 K (kcal/mol): -1609.834178924
Atomization energy at 298.15 K (kcal/mol): -1620.073870786
Atomization enthalpy at 298.15 K (kcal/mol): -1628.963790789
Atomization free energy at 298.15 K (kcal/mol): -1499.4076551401