Molecule SMILES: CC(=O)OC=NC1CC1
Rotational constants A, B, C (GHz): 6.29647, 0.61212, 0.58577
Dipole moment mu (Debye): 0.4373
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2318
Electronic spatial extent r2 (Bohr^2): 1909.192
Zero-point vibrational energy (Hartree): 0.144975
Internal energy at 0 K (Hartree): -439.108914
Internal energy at 298.15 K (Hartree): -439.099315
Enthalpy at 298.15 K (Hartree): -439.098371
Free energy at 298.15 K (Hartree): -439.144823
Heat capacity at 298.15 K (cal/mol K): 33.496
Atomization energy at 0 K (kcal/mol): -1765.0610802541
Atomization energy at 298.15 K (kcal/mol): -1775.035335809
Atomization enthalpy at 298.15 K (kcal/mol): -1785.111247822
Atomization free energy at 298.15 K (kcal/mol): -1644.460753053