Molecule SMILES: N=C1OC2C3C4C3C1C24
Rotational constants A, B, C (GHz): 3.91847, 1.76515, 1.55702
Dipole moment mu (Debye): 3.255
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2744
Electronic spatial extent r2 (Bohr^2): 861.6746
Zero-point vibrational energy (Hartree): 0.127861
Internal energy at 0 K (Hartree): -400.71588
Internal energy at 298.15 K (Hartree): -400.710104
Enthalpy at 298.15 K (Hartree): -400.709159
Free energy at 298.15 K (Hartree): -400.745854
Heat capacity at 298.15 K (cal/mol K): 24.697
Atomization energy at 0 K (kcal/mol): -1655.4471806251
Atomization energy at 298.15 K (kcal/mol): -1666.043925108
Atomization enthalpy at 298.15 K (kcal/mol): -1674.933217602
Atomization free energy at 298.15 K (kcal/mol): -1544.749572953