Molecule SMILES: COC1=CC(=N)NN=C1
Rotational constants A, B, C (GHz): 3.0491, 1.30806, 0.92073
Dipole moment mu (Debye): 1.8486
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2057
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1647
Electronic spatial extent r2 (Bohr^2): 1215.3026
Zero-point vibrational energy (Hartree): 0.126233
Internal energy at 0 K (Hartree): -434.071283
Internal energy at 298.15 K (Hartree): -434.063403
Enthalpy at 298.15 K (Hartree): -434.062459
Free energy at 298.15 K (Hartree): -434.103757
Heat capacity at 298.15 K (cal/mol K): 29.793
Atomization energy at 0 K (kcal/mol): -1580.91479915
Atomization energy at 298.15 K (kcal/mol): -1590.1900096791
Atomization enthalpy at 298.15 K (kcal/mol): -1599.079929682
Atomization free energy at 298.15 K (kcal/mol): -1471.1697501401