Molecule SMILES: C1NC2COC=NC12
Rotational constants A, B, C (GHz): 3.96562, 2.15648, 1.57265
Dipole moment mu (Debye): 1.7485
Isotropic polarizability alpha (Bohr^3): 64.14
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 800.5796
Zero-point vibrational energy (Hartree): 0.134284
Internal energy at 0 K (Hartree): -379.899752
Internal energy at 298.15 K (Hartree): -379.893379
Enthalpy at 298.15 K (Hartree): -379.892435
Free energy at 298.15 K (Hartree): -379.930476
Heat capacity at 298.15 K (cal/mol K): 24.467
Atomization energy at 0 K (kcal/mol): -1525.729775163
Atomization energy at 298.15 K (kcal/mol): -1535.950641755
Atomization enthalpy at 298.15 K (kcal/mol): -1544.841189267
Atomization free energy at 298.15 K (kcal/mol): -1417.636329841