Molecule SMILES: CC1C2C3C4C(N24)C13C
Rotational constants A, B, C (GHz): 2.44045, 2.09203, 1.54298
Dipole moment mu (Debye): 1.8509
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3018
Electronic spatial extent r2 (Bohr^2): 957.7804
Zero-point vibrational energy (Hartree): 0.171484
Internal energy at 0 K (Hartree): -365.935115
Internal energy at 298.15 K (Hartree): -365.927522
Enthalpy at 298.15 K (Hartree): -365.926578
Free energy at 298.15 K (Hartree): -365.966608
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1929.0097291751
Atomization energy at 298.15 K (kcal/mol): -1942.0211282901
Atomization enthalpy at 298.15 K (kcal/mol): -1953.283032313
Atomization free energy at 298.15 K (kcal/mol): -1792.7794078021