Molecule SMILES: CC1=NOC(C[NH3+])=C1[O-]
Rotational constants A, B, C (GHz): 2.90613, 0.94287, 0.71774
Dipole moment mu (Debye): 1.57
Isotropic polarizability alpha (Bohr^3): 77.8
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): -0.0952
HOMO-LUMO gap (Hartree): 0.1563
Electronic spatial extent r2 (Bohr^2): 1567.2332
Zero-point vibrational energy (Hartree): 0.130323
Internal energy at 0 K (Hartree): -455.126199
Internal energy at 298.15 K (Hartree): -455.114865
Enthalpy at 298.15 K (Hartree): -455.113921
Free energy at 298.15 K (Hartree): -455.164169
Heat capacity at 298.15 K (cal/mol K): 37.695
Atomization energy at 0 K (kcal/mol): -1627.303401975
Atomization energy at 298.15 K (kcal/mol): -1635.299749162
Atomization enthalpy at 298.15 K (kcal/mol): -1644.78266517
Atomization free energy at 298.15 K (kcal/mol): -1514.37374479