Molecule SMILES: CC1=C(NC=N1)OC=N
Rotational constants A, B, C (GHz): 3.25463, 1.18403, 0.90807
Dipole moment mu (Debye): 2.4734
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1242.9864
Zero-point vibrational energy (Hartree): 0.124737
Internal energy at 0 K (Hartree): -434.099709
Internal energy at 298.15 K (Hartree): -434.091075
Enthalpy at 298.15 K (Hartree): -434.090131
Free energy at 298.15 K (Hartree): -434.134057
Heat capacity at 298.15 K (cal/mol K): 30.546
Atomization energy at 0 K (kcal/mol): -1598.752369984
Atomization energy at 298.15 K (kcal/mol): -1607.554438727
Atomization enthalpy at 298.15 K (kcal/mol): -1616.44435873
Atomization free energy at 298.15 K (kcal/mol): -1490.18327284