Molecule SMILES: NC=[NH+]C1=COC([O-])=C1
Rotational constants A, B, C (GHz): 6.5568, 0.7957, 0.72688
Dipole moment mu (Debye): 14.1129
Isotropic polarizability alpha (Bohr^3): 98.54
HOMO energy (Hartree): -0.133
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.0709
Electronic spatial extent r2 (Bohr^2): 1468.7271
Zero-point vibrational energy (Hartree): 0.111447
Internal energy at 0 K (Hartree): -453.928728
Internal energy at 298.15 K (Hartree): -453.920178
Enthalpy at 298.15 K (Hartree): -453.919233
Free energy at 298.15 K (Hartree): -453.96192
Heat capacity at 298.15 K (cal/mol K): 32.179
Atomization energy at 0 K (kcal/mol): -1503.73119215
Atomization energy at 298.15 K (kcal/mol): -1511.6974189051
Atomization enthalpy at 298.15 K (kcal/mol): -1519.993715394
Atomization free energy at 298.15 K (kcal/mol): -1401.174258735