Molecule SMILES: CC(O)C1C2OC=NC12
Rotational constants A, B, C (GHz): 2.94234, 1.32589, 1.19059
Dipole moment mu (Debye): 2.7994
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1103.3547
Zero-point vibrational energy (Hartree): 0.147716
Internal energy at 0 K (Hartree): -439.071762
Internal energy at 298.15 K (Hartree): -439.063426
Enthalpy at 298.15 K (Hartree): -439.062482
Free energy at 298.15 K (Hartree): -439.105317
Heat capacity at 298.15 K (cal/mol K): 31.316
Atomization energy at 0 K (kcal/mol): -1741.7478658861
Atomization energy at 298.15 K (kcal/mol): -1752.5146653081
Atomization enthalpy at 298.15 K (kcal/mol): -1762.590577321
Atomization free energy at 298.15 K (kcal/mol): -1619.6703824991