Molecule SMILES: CC1C[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 3.15856, 1.77193, 1.44993
Dipole moment mu (Debye): 5.0543
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 914.1425
Zero-point vibrational energy (Hartree): 0.143321
Internal energy at 0 K (Hartree): -401.01931
Internal energy at 298.15 K (Hartree): -401.011556
Enthalpy at 298.15 K (Hartree): -401.010612
Free energy at 298.15 K (Hartree): -401.051735
Heat capacity at 298.15 K (cal/mol K): 28.513
Atomization energy at 0 K (kcal/mol): -1612.6818147661
Atomization energy at 298.15 K (kcal/mol): -1622.9246441731
Atomization enthalpy at 298.15 K (kcal/mol): -1632.40818769
Atomization free energy at 298.15 K (kcal/mol): -1499.022364614