Molecule SMILES: C1OC2C1N1C=NC=C21
Rotational constants A, B, C (GHz): 4.35912, 1.50827, 1.29403
Dipole moment mu (Debye): 3.7333
Isotropic polarizability alpha (Bohr^3): 71.11
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 945.8234
Zero-point vibrational energy (Hartree): 0.115974
Internal energy at 0 K (Hartree): -416.771713
Internal energy at 298.15 K (Hartree): -416.765474
Enthalpy at 298.15 K (Hartree): -416.764529
Free energy at 298.15 K (Hartree): -416.802613
Heat capacity at 298.15 K (cal/mol K): 24.275
Atomization energy at 0 K (kcal/mol): -1541.878719278
Atomization energy at 298.15 K (kcal/mol): -1551.295746841
Atomization enthalpy at 298.15 K (kcal/mol): -1559.59204333
Atomization free energy at 298.15 K (kcal/mol): -1438.139558907