Molecule SMILES: O=CCC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.77596, 1.08088, 1.03346
Dipole moment mu (Debye): 2.3826
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1165.8887
Zero-point vibrational energy (Hartree): 0.124468
Internal energy at 0 K (Hartree): -437.88151
Internal energy at 298.15 K (Hartree): -437.873833
Enthalpy at 298.15 K (Hartree): -437.872889
Free energy at 298.15 K (Hartree): -437.914936
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1622.7056435321
Atomization energy at 298.15 K (kcal/mol): -1632.108865897
Atomization enthalpy at 298.15 K (kcal/mol): -1640.9987859
Atomization free energy at 298.15 K (kcal/mol): -1513.9181732561