Molecule SMILES: C1C2NC2C2OC=NC12
Rotational constants A, B, C (GHz): 3.06509, 1.88415, 1.52228
Dipole moment mu (Debye): 3.0892
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 892.2242
Zero-point vibrational energy (Hartree): 0.140343
Internal energy at 0 K (Hartree): -418.006189
Internal energy at 298.15 K (Hartree): -417.999812
Enthalpy at 298.15 K (Hartree): -417.998868
Free energy at 298.15 K (Hartree): -418.036932
Heat capacity at 298.15 K (cal/mol K): 25.937
Atomization energy at 0 K (kcal/mol): -1688.671899648
Atomization energy at 298.15 K (kcal/mol): -1699.7794364571
Atomization enthalpy at 298.15 K (kcal/mol): -1709.262352465
Atomization free energy at 298.15 K (kcal/mol): -1571.463258592