Molecule SMILES: CC12C3C4C(C13)N24
Rotational constants A, B, C (GHz): 5.87921, 2.98078, 2.80411
Dipole moment mu (Debye): 1.7976
Isotropic polarizability alpha (Bohr^3): 59.57
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 560.4801
Zero-point vibrational energy (Hartree): 0.113453
Internal energy at 0 K (Hartree): -287.318584
Internal energy at 298.15 K (Hartree): -287.31306
Enthalpy at 298.15 K (Hartree): -287.312116
Free energy at 298.15 K (Hartree): -287.347423
Heat capacity at 298.15 K (cal/mol K): 21.871
Atomization energy at 0 K (kcal/mol): -1350.51231962
Atomization energy at 298.15 K (kcal/mol): -1359.4894633741
Atomization enthalpy at 298.15 K (kcal/mol): -1367.194646385
Atomization free energy at 298.15 K (kcal/mol): -1257.612749715