Molecule SMILES: O=C1C2C3CN4C(C23)C14
Rotational constants A, B, C (GHz): 2.99839, 1.99294, 1.71567
Dipole moment mu (Debye): 3.3852
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 835.0081
Zero-point vibrational energy (Hartree): 0.128019
Internal energy at 0 K (Hartree): -400.74997
Internal energy at 298.15 K (Hartree): -400.744114
Enthalpy at 298.15 K (Hartree): -400.74317
Free energy at 298.15 K (Hartree): -400.780037
Heat capacity at 298.15 K (cal/mol K): 24.741
Atomization energy at 0 K (kcal/mol): -1676.8389624351
Atomization energy at 298.15 K (kcal/mol): -1687.3855061981
Atomization enthalpy at 298.15 K (kcal/mol): -1696.275426201
Atomization free energy at 298.15 K (kcal/mol): -1566.1997131001