Molecule SMILES: C1CN1C1COC=NC1
Rotational constants A, B, C (GHz): 3.94954, 1.11842, 0.92457
Dipole moment mu (Debye): 2.4012
Isotropic polarizability alpha (Bohr^3): 76.45
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1256.9366
Zero-point vibrational energy (Hartree): 0.161374
Internal energy at 0 K (Hartree): -419.182783
Internal energy at 298.15 K (Hartree): -419.174828
Enthalpy at 298.15 K (Hartree): -419.173884
Free energy at 298.15 K (Hartree): -419.215621
Heat capacity at 298.15 K (cal/mol K): 30.121
Atomization energy at 0 K (kcal/mol): -1799.14360408
Atomization energy at 298.15 K (kcal/mol): -1811.038037175
Atomization enthalpy at 298.15 K (kcal/mol): -1821.706945193
Atomization free energy at 298.15 K (kcal/mol): -1669.878632607