Molecule SMILES: COC1(C[NH2+]C1)C([O-])=O
Rotational constants A, B, C (GHz): 2.13812, 1.75746, 1.18258
Dipole moment mu (Debye): 4.9996
Isotropic polarizability alpha (Bohr^3): 67.98
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1078.1817
Zero-point vibrational energy (Hartree): 0.14777
Internal energy at 0 K (Hartree): -476.217931
Internal energy at 298.15 K (Hartree): -476.209335
Enthalpy at 298.15 K (Hartree): -476.208391
Free energy at 298.15 K (Hartree): -476.25108
Heat capacity at 298.15 K (cal/mol K): 32.05
Atomization energy at 0 K (kcal/mol): -1696.7943761441
Atomization energy at 298.15 K (kcal/mol): -1707.3973957171
Atomization enthalpy at 298.15 K (kcal/mol): -1717.47330773
Atomization free energy at 298.15 K (kcal/mol): -1574.206100431