Molecule SMILES: C1OC2C1N1C=CN=C21
Rotational constants A, B, C (GHz): 4.18273, 1.57777, 1.34804
Dipole moment mu (Debye): 4.2407
Isotropic polarizability alpha (Bohr^3): 70.76
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.2397
Electronic spatial extent r2 (Bohr^2): 925.5058
Zero-point vibrational energy (Hartree): 0.1158
Internal energy at 0 K (Hartree): -416.772437
Internal energy at 298.15 K (Hartree): -416.766196
Enthalpy at 298.15 K (Hartree): -416.765252
Free energy at 298.15 K (Hartree): -416.803292
Heat capacity at 298.15 K (cal/mol K): 24.373
Atomization energy at 0 K (kcal/mol): -1542.3330357941
Atomization energy at 298.15 K (kcal/mol): -1551.748808339
Atomization enthalpy at 298.15 K (kcal/mol): -1560.045732337
Atomization free energy at 298.15 K (kcal/mol): -1438.565637518