Molecule SMILES: CC1=C2C(O)CN2N=N1
Rotational constants A, B, C (GHz): 2.79316, 1.51785, 1.03971
Dipole moment mu (Debye): 3.4095
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1118.6276
Zero-point vibrational energy (Hartree): 0.125026
Internal energy at 0 K (Hartree): -434.026681
Internal energy at 298.15 K (Hartree): -434.018602
Enthalpy at 298.15 K (Hartree): -434.017658
Free energy at 298.15 K (Hartree): -434.060083
Heat capacity at 298.15 K (cal/mol K): 29.204
Atomization energy at 0 K (kcal/mol): -1552.9266427321
Atomization energy at 298.15 K (kcal/mol): -1562.07697897
Atomization enthalpy at 298.15 K (kcal/mol): -1570.966898973
Atomization free energy at 298.15 K (kcal/mol): -1443.7639220741