Molecule SMILES: CC1COC2OC=NC12
Rotational constants A, B, C (GHz): 2.72198, 1.80599, 1.29452
Dipole moment mu (Debye): 1.0556
Isotropic polarizability alpha (Bohr^3): 70.44
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 994.7527
Zero-point vibrational energy (Hartree): 0.150412
Internal energy at 0 K (Hartree): -439.118022
Internal energy at 298.15 K (Hartree): -439.110659
Enthalpy at 298.15 K (Hartree): -439.109715
Free energy at 298.15 K (Hartree): -439.149951
Heat capacity at 298.15 K (cal/mol K): 28.433
Atomization energy at 0 K (kcal/mol): -1770.7764322261
Atomization energy at 298.15 K (kcal/mol): -1782.153797905
Atomization enthalpy at 298.15 K (kcal/mol): -1792.229709918
Atomization free energy at 298.15 K (kcal/mol): -1647.678619205