Molecule SMILES: C[NH2+]C[C-]1OC(=O)C=C1
Rotational constants A, B, C (GHz): 2.4244, 0.84479, 0.64722
Dipole moment mu (Debye): 2.9609
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1584
Electronic spatial extent r2 (Bohr^2): 1732.1715
Zero-point vibrational energy (Hartree): 0.144738
Internal energy at 0 K (Hartree): -439.115341
Internal energy at 298.15 K (Hartree): -439.104766
Enthalpy at 298.15 K (Hartree): -439.103822
Free energy at 298.15 K (Hartree): -439.153976
Heat capacity at 298.15 K (cal/mol K): 35.335
Atomization energy at 0 K (kcal/mol): -1769.0940805971
Atomization energy at 298.15 K (kcal/mol): -1778.455887368
Atomization enthalpy at 298.15 K (kcal/mol): -1788.531799381
Atomization free energy at 298.15 K (kcal/mol): -1650.20434293