Molecule SMILES: N=C1OC2C3C=CC2C13
Rotational constants A, B, C (GHz): 4.53722, 1.46162, 1.4049
Dipole moment mu (Debye): 2.7489
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 934.1148
Zero-point vibrational energy (Hartree): 0.127338
Internal energy at 0 K (Hartree): -400.729063
Internal energy at 298.15 K (Hartree): -400.723011
Enthalpy at 298.15 K (Hartree): -400.722067
Free energy at 298.15 K (Hartree): -400.759233
Heat capacity at 298.15 K (cal/mol K): 25.652
Atomization energy at 0 K (kcal/mol): -1663.719631772
Atomization energy at 298.15 K (kcal/mol): -1674.143183771
Atomization enthalpy at 298.15 K (kcal/mol): -1683.033103774
Atomization free energy at 298.15 K (kcal/mol): -1553.145015864