Molecule SMILES: [NH3+]CC1=C([O-])C=CO1
Rotational constants A, B, C (GHz): 3.85395, 1.2598, 0.95421
Dipole moment mu (Debye): 1.7817
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.073
HOMO-LUMO gap (Hartree): 0.1712
Electronic spatial extent r2 (Bohr^2): 1179.7745
Zero-point vibrational energy (Hartree): 0.115965
Internal energy at 0 K (Hartree): -399.817305
Internal energy at 298.15 K (Hartree): -399.80813
Enthalpy at 298.15 K (Hartree): -399.807186
Free energy at 298.15 K (Hartree): -399.851708
Heat capacity at 298.15 K (cal/mol K): 31.722
Atomization energy at 0 K (kcal/mol): -1486.264479135
Atomization energy at 298.15 K (kcal/mol): -1493.8385127651
Atomization enthalpy at 298.15 K (kcal/mol): -1502.136064272
Atomization free energy at 298.15 K (kcal/mol): -1387.217203557