Molecule SMILES: C[NH2+]CC(COC)=N[O-]
Rotational constants A, B, C (GHz): 1.99711, 1.18181, 0.8894
Dipole moment mu (Debye): 9.2638
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.1322
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.152
Electronic spatial extent r2 (Bohr^2): 1407.1269
Zero-point vibrational energy (Hartree): 0.180071
Internal energy at 0 K (Hartree): -457.416845
Internal energy at 298.15 K (Hartree): -457.405957
Enthalpy at 298.15 K (Hartree): -457.405013
Free energy at 298.15 K (Hartree): -457.453272
Heat capacity at 298.15 K (cal/mol K): 38.012
Atomization energy at 0 K (kcal/mol): -1809.0011429611
Atomization energy at 298.15 K (kcal/mol): -1820.831570138
Atomization enthalpy at 298.15 K (kcal/mol): -1832.686470166
Atomization free energy at 298.15 K (kcal/mol): -1668.3613158451