Molecule SMILES: C1CN1C1C2OC=NC12
Rotational constants A, B, C (GHz): 3.59019, 1.30861, 1.26841
Dipole moment mu (Debye): 2.3482
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1052.4218
Zero-point vibrational energy (Hartree): 0.137536
Internal energy at 0 K (Hartree): -417.955587
Internal energy at 298.15 K (Hartree): -417.948415
Enthalpy at 298.15 K (Hartree): -417.94747
Free energy at 298.15 K (Hartree): -417.987699
Heat capacity at 298.15 K (cal/mol K): 27.576
Atomization energy at 0 K (kcal/mol): -1656.91868923
Atomization energy at 298.15 K (kcal/mol): -1667.5273563841
Atomization enthalpy at 298.15 K (kcal/mol): -1677.009644883
Atomization free energy at 298.15 K (kcal/mol): -1540.569107995