Molecule SMILES: C1NC1C12CC1OC=N2
Rotational constants A, B, C (GHz): 4.22997, 1.25718, 1.12381
Dipole moment mu (Debye): 1.2335
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1088.4094
Zero-point vibrational energy (Hartree): 0.137962
Internal energy at 0 K (Hartree): -417.970392
Internal energy at 298.15 K (Hartree): -417.963161
Enthalpy at 298.15 K (Hartree): -417.962217
Free energy at 298.15 K (Hartree): -418.002386
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1666.208959975
Atomization energy at 298.15 K (kcal/mol): -1676.7806040981
Atomization enthalpy at 298.15 K (kcal/mol): -1686.263520106
Atomization free energy at 298.15 K (kcal/mol): -1549.785332678