Molecule SMILES: CC12OC1C1OC=NC21
Rotational constants A, B, C (GHz): 3.57511, 1.64339, 1.42376
Dipole moment mu (Debye): 2.6767
Isotropic polarizability alpha (Bohr^3): 67.52
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.269
Electronic spatial extent r2 (Bohr^2): 929.4265
Zero-point vibrational energy (Hartree): 0.125059
Internal energy at 0 K (Hartree): -437.858774
Internal energy at 298.15 K (Hartree): -437.851819
Enthalpy at 298.15 K (Hartree): -437.850875
Free energy at 298.15 K (Hartree): -437.889946
Heat capacity at 298.15 K (cal/mol K): 27.265
Atomization energy at 0 K (kcal/mol): -1608.4385989081
Atomization energy at 298.15 K (kcal/mol): -1618.294882771
Atomization enthalpy at 298.15 K (kcal/mol): -1627.184802774
Atomization free energy at 298.15 K (kcal/mol): -1498.2367233461