Molecule SMILES: C1C2COC=NCC1O2
Rotational constants A, B, C (GHz): 2.62825, 2.08315, 1.50022
Dipole moment mu (Debye): 1.6672
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 909.1693
Zero-point vibrational energy (Hartree): 0.149949
Internal energy at 0 K (Hartree): -439.040766
Internal energy at 298.15 K (Hartree): -439.033928
Enthalpy at 298.15 K (Hartree): -439.032984
Free energy at 298.15 K (Hartree): -439.071577
Heat capacity at 298.15 K (cal/mol K): 28.061
Atomization energy at 0 K (kcal/mol): -1722.2975969221
Atomization energy at 298.15 K (kcal/mol): -1734.004404826
Atomization enthalpy at 298.15 K (kcal/mol): -1744.080316839
Atomization free energy at 298.15 K (kcal/mol): -1598.498228839