Molecule SMILES: CC12C3NC1=NCC23O
Rotational constants A, B, C (GHz): 2.29243, 1.97675, 1.54282
Dipole moment mu (Debye): 2.9186
Isotropic polarizability alpha (Bohr^3): 74.05
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.1763
Electronic spatial extent r2 (Bohr^2): 935.8546
Zero-point vibrational energy (Hartree): 0.1346
Internal energy at 0 K (Hartree): -417.866302
Internal energy at 298.15 K (Hartree): -417.858408
Enthalpy at 298.15 K (Hartree): -417.857464
Free energy at 298.15 K (Hartree): -417.898055
Heat capacity at 298.15 K (cal/mol K): 31.186
Atomization energy at 0 K (kcal/mol): -1600.891548165
Atomization energy at 298.15 K (kcal/mol): -1611.047153821
Atomization enthalpy at 298.15 K (kcal/mol): -1620.530069829
Atomization free energy at 298.15 K (kcal/mol): -1484.316691199