Molecule SMILES: N=C1CC2=C(OC=N2)O1
Rotational constants A, B, C (GHz): 5.01051, 1.36802, 1.08182
Dipole moment mu (Debye): 1.0998
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1012.3376
Zero-point vibrational energy (Hartree): 0.091444
Internal energy at 0 K (Hartree): -452.764306
Internal energy at 298.15 K (Hartree): -452.757906
Enthalpy at 298.15 K (Hartree): -452.756962
Free energy at 298.15 K (Hartree): -452.795282
Heat capacity at 298.15 K (cal/mol K): 24.588
Atomization energy at 0 K (kcal/mol): -1400.897527266
Atomization energy at 298.15 K (kcal/mol): -1408.435792883
Atomization enthalpy at 298.15 K (kcal/mol): -1415.546724871
Atomization free energy at 298.15 K (kcal/mol): -1310.320995679