Molecule SMILES: O=C1CN2C3C4NC13C24
Rotational constants A, B, C (GHz): 3.33603, 1.94983, 1.44728
Dipole moment mu (Debye): 2.4867
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.1954
Electronic spatial extent r2 (Bohr^2): 863.6721
Zero-point vibrational energy (Hartree): 0.114353
Internal energy at 0 K (Hartree): -416.675848
Internal energy at 298.15 K (Hartree): -416.669844
Enthalpy at 298.15 K (Hartree): -416.6689
Free energy at 298.15 K (Hartree): -416.706092
Heat capacity at 298.15 K (cal/mol K): 24.852
Atomization energy at 0 K (kcal/mol): -1481.722568993
Atomization energy at 298.15 K (kcal/mol): -1491.287061171
Atomization enthalpy at 298.15 K (kcal/mol): -1499.583985169
Atomization free energy at 298.15 K (kcal/mol): -1377.5717627181