Molecule SMILES: O1C=NC23C4C5C(C24)C135
Rotational constants A, B, C (GHz): 3.85198, 2.07439, 1.68529
Dipole moment mu (Debye): 1.4291
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.208
Electronic spatial extent r2 (Bohr^2): 780.8878
Zero-point vibrational energy (Hartree): 0.102139
Internal energy at 0 K (Hartree): -399.400144
Internal energy at 298.15 K (Hartree): -399.39459
Enthalpy at 298.15 K (Hartree): -399.393646
Free energy at 298.15 K (Hartree): -399.429712
Heat capacity at 298.15 K (cal/mol K): 23.653
Atomization energy at 0 K (kcal/mol): -1457.662618915
Atomization energy at 298.15 K (kcal/mol): -1466.621564908
Atomization enthalpy at 298.15 K (kcal/mol): -1474.325492901
Atomization free energy at 298.15 K (kcal/mol): -1360.081204361