Molecule SMILES: C1N2C3C4C5OC1(C35)C24
Rotational constants A, B, C (GHz): 3.33847, 2.42563, 2.02591
Dipole moment mu (Debye): 1.179
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0385
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 736.3952
Zero-point vibrational energy (Hartree): 0.12678
Internal energy at 0 K (Hartree): -400.58001
Internal energy at 298.15 K (Hartree): -400.574775
Enthalpy at 298.15 K (Hartree): -400.57383
Free energy at 298.15 K (Hartree): -400.609175
Heat capacity at 298.15 K (cal/mol K): 23.674
Atomization energy at 0 K (kcal/mol): -1570.187532795
Atomization energy at 298.15 K (kcal/mol): -1581.123759647
Atomization enthalpy at 298.15 K (kcal/mol): -1590.013052141
Atomization free energy at 298.15 K (kcal/mol): -1458.982270342