Molecule SMILES: OC12C3NC1C3OC2=N
Rotational constants A, B, C (GHz): 3.03829, 1.96131, 1.37918
Dipole moment mu (Debye): 2.8562
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 892.0274
Zero-point vibrational energy (Hartree): 0.114363
Internal energy at 0 K (Hartree): -453.882209
Internal energy at 298.15 K (Hartree): -453.875645
Enthalpy at 298.15 K (Hartree): -453.874701
Free energy at 298.15 K (Hartree): -453.912876
Heat capacity at 298.15 K (cal/mol K): 26.851
Atomization energy at 0 K (kcal/mol): -1474.540100979
Atomization energy at 298.15 K (kcal/mol): -1483.7525606081
Atomization enthalpy at 298.15 K (kcal/mol): -1492.049484606
Atomization free energy at 298.15 K (kcal/mol): -1370.398707339