Molecule SMILES: N=C1NC2C3OC12C=C3
Rotational constants A, B, C (GHz): 3.73398, 1.52133, 1.51328
Dipole moment mu (Debye): 3.637
Isotropic polarizability alpha (Bohr^3): 72.29
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 906.1741
Zero-point vibrational energy (Hartree): 0.112272
Internal energy at 0 K (Hartree): -416.640013
Internal energy at 298.15 K (Hartree): -416.633301
Enthalpy at 298.15 K (Hartree): -416.632356
Free energy at 298.15 K (Hartree): -416.670861
Heat capacity at 298.15 K (cal/mol K): 27.599
Atomization energy at 0 K (kcal/mol): -1459.235783978
Atomization energy at 298.15 K (kcal/mol): -1468.355999784
Atomization enthalpy at 298.15 K (kcal/mol): -1476.652296273
Atomization free energy at 298.15 K (kcal/mol): -1355.463993139