Molecule SMILES: C1NC1C1C2OC=NC12
Rotational constants A, B, C (GHz): 3.43908, 1.37728, 1.27899
Dipole moment mu (Debye): 0.5434
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1025.2324
Zero-point vibrational energy (Hartree): 0.138305
Internal energy at 0 K (Hartree): -417.962529
Internal energy at 298.15 K (Hartree): -417.9553
Enthalpy at 298.15 K (Hartree): -417.954356
Free energy at 298.15 K (Hartree): -417.995162
Heat capacity at 298.15 K (cal/mol K): 27.584
Atomization energy at 0 K (kcal/mol): -1661.2748567081
Atomization energy at 298.15 K (kcal/mol): -1671.8477558491
Atomization enthalpy at 298.15 K (kcal/mol): -1681.330671857
Atomization free energy at 298.15 K (kcal/mol): -1545.252207662