Molecule SMILES: C1OC2C1C1OC=NC21
Rotational constants A, B, C (GHz): 3.09378, 1.87339, 1.73043
Dipole moment mu (Debye): 2.8494
Isotropic polarizability alpha (Bohr^3): 66.31
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0151
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 841.5036
Zero-point vibrational energy (Hartree): 0.12716
Internal energy at 0 K (Hartree): -437.851177
Internal energy at 298.15 K (Hartree): -437.84491
Enthalpy at 298.15 K (Hartree): -437.843965
Free energy at 298.15 K (Hartree): -437.882032
Heat capacity at 298.15 K (cal/mol K): 24.871
Atomization energy at 0 K (kcal/mol): -1603.6714130351
Atomization energy at 298.15 K (kcal/mol): -1613.9594230901
Atomization enthalpy at 298.15 K (kcal/mol): -1622.8487155841
Atomization free energy at 298.15 K (kcal/mol): -1493.2706171201