Molecule SMILES: N=C1OCC2=C1ON=C2
Rotational constants A, B, C (GHz): 3.42254, 1.67692, 1.13352
Dipole moment mu (Debye): 4.5643
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.2048
Electronic spatial extent r2 (Bohr^2): 972.8206
Zero-point vibrational energy (Hartree): 0.091971
Internal energy at 0 K (Hartree): -452.735916
Internal energy at 298.15 K (Hartree): -452.729598
Enthalpy at 298.15 K (Hartree): -452.728654
Free energy at 298.15 K (Hartree): -452.766782
Heat capacity at 298.15 K (cal/mol K): 24.11
Atomization energy at 0 K (kcal/mol): -1383.082546756
Atomization energy at 298.15 K (kcal/mol): -1390.6722681111
Atomization enthalpy at 298.15 K (kcal/mol): -1397.783200099
Atomization free energy at 298.15 K (kcal/mol): -1292.436989179