Molecule SMILES: NC1=NC2CC1OC2=N
Rotational constants A, B, C (GHz): 3.23488, 1.4841, 1.46704
Dipole moment mu (Debye): 4.4553
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 956.9689
Zero-point vibrational energy (Hartree): 0.127957
Internal energy at 0 K (Hartree): -434.08644
Internal energy at 298.15 K (Hartree): -434.079569
Enthalpy at 298.15 K (Hartree): -434.078625
Free energy at 298.15 K (Hartree): -434.117446
Heat capacity at 298.15 K (cal/mol K): 27.998
Atomization energy at 0 K (kcal/mol): -1590.425953063
Atomization energy at 298.15 K (kcal/mol): -1600.334320173
Atomization enthalpy at 298.15 K (kcal/mol): -1609.224240176
Atomization free energy at 298.15 K (kcal/mol): -1479.759720841