Molecule SMILES: C1CC2OC=NCC2O1
Rotational constants A, B, C (GHz): 3.35837, 1.54315, 1.11354
Dipole moment mu (Debye): 2.2002
Isotropic polarizability alpha (Bohr^3): 71.7
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1060.854
Zero-point vibrational energy (Hartree): 0.151197
Internal energy at 0 K (Hartree): -439.094697
Internal energy at 298.15 K (Hartree): -439.08757
Enthalpy at 298.15 K (Hartree): -439.086626
Free energy at 298.15 K (Hartree): -439.126482
Heat capacity at 298.15 K (cal/mol K): 27.692
Atomization energy at 0 K (kcal/mol): -1756.139784801
Atomization energy at 298.15 K (kcal/mol): -1767.665242604
Atomization enthalpy at 298.15 K (kcal/mol): -1777.741154617
Atomization free energy at 298.15 K (kcal/mol): -1632.951610484