Molecule SMILES: C1OC1C1=NCCN1
Rotational constants A, B, C (GHz): 5.4572, 1.42977, 1.25145
Dipole moment mu (Debye): 2.2695
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2323
Electronic spatial extent r2 (Bohr^2): 972.978
Zero-point vibrational energy (Hartree): 0.132277
Internal energy at 0 K (Hartree): -379.907274
Internal energy at 298.15 K (Hartree): -379.900056
Enthalpy at 298.15 K (Hartree): -379.899112
Free energy at 298.15 K (Hartree): -379.93919
Heat capacity at 298.15 K (cal/mol K): 26.319
Atomization energy at 0 K (kcal/mol): -1530.449897861
Atomization energy at 298.15 K (kcal/mol): -1540.140519348
Atomization enthalpy at 298.15 K (kcal/mol): -1549.03106686
Atomization free energy at 298.15 K (kcal/mol): -1423.104443267