Molecule SMILES: OC1CC2OC=NC2C1
Rotational constants A, B, C (GHz): 3.65316, 1.27988, 1.08303
Dipole moment mu (Debye): 2.746
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1111.9242
Zero-point vibrational energy (Hartree): 0.150442
Internal energy at 0 K (Hartree): -439.111149
Internal energy at 298.15 K (Hartree): -439.10372
Enthalpy at 298.15 K (Hartree): -439.102776
Free energy at 298.15 K (Hartree): -439.143306
Heat capacity at 298.15 K (cal/mol K): 28.973
Atomization energy at 0 K (kcal/mol): -1766.4635628691
Atomization energy at 298.15 K (kcal/mol): -1777.7995129541
Atomization enthalpy at 298.15 K (kcal/mol): -1787.875424967
Atomization free energy at 298.15 K (kcal/mol): -1643.5088219