Molecule SMILES: CC1OC1(C[NH3+])C([O-])=O
Rotational constants A, B, C (GHz): 2.14334, 1.51375, 1.02099
Dipole moment mu (Debye): 6.0113
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1193.6
Zero-point vibrational energy (Hartree): 0.146863
Internal energy at 0 K (Hartree): -476.237629
Internal energy at 298.15 K (Hartree): -476.228404
Enthalpy at 298.15 K (Hartree): -476.22746
Free energy at 298.15 K (Hartree): -476.271806
Heat capacity at 298.15 K (cal/mol K): 33.764
Atomization energy at 0 K (kcal/mol): -1709.1550484261
Atomization energy at 298.15 K (kcal/mol): -1719.3633648381
Atomization enthalpy at 298.15 K (kcal/mol): -1729.439276851
Atomization free energy at 298.15 K (kcal/mol): -1587.211851965