Molecule SMILES: COC1=CC=NNC1=N
Rotational constants A, B, C (GHz): 2.75662, 1.53987, 0.99424
Dipole moment mu (Debye): 2.4211
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.1665
Electronic spatial extent r2 (Bohr^2): 1139.9155
Zero-point vibrational energy (Hartree): 0.126397
Internal energy at 0 K (Hartree): -434.067671
Internal energy at 298.15 K (Hartree): -434.059834
Enthalpy at 298.15 K (Hartree): -434.05889
Free energy at 298.15 K (Hartree): -434.100089
Heat capacity at 298.15 K (cal/mol K): 29.616
Atomization energy at 0 K (kcal/mol): -1578.6482366421
Atomization energy at 298.15 K (kcal/mol): -1587.9504300581
Atomization enthalpy at 298.15 K (kcal/mol): -1596.840350061
Atomization free energy at 298.15 K (kcal/mol): -1468.8680471281