Molecule SMILES: CC12CC3C4C(CC13)N24
Rotational constants A, B, C (GHz): 2.69002, 2.08947, 1.81159
Dipole moment mu (Debye): 1.551
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0964
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 888.599
Zero-point vibrational energy (Hartree): 0.174343
Internal energy at 0 K (Hartree): -365.998052
Internal energy at 298.15 K (Hartree): -365.991459
Enthalpy at 298.15 K (Hartree): -365.990514
Free energy at 298.15 K (Hartree): -366.028461
Heat capacity at 298.15 K (cal/mol K): 28.543
Atomization energy at 0 K (kcal/mol): -1968.503263108
Atomization energy at 298.15 K (kcal/mol): -1982.1421712231
Atomization enthalpy at 298.15 K (kcal/mol): -1993.403447737
Atomization free energy at 298.15 K (kcal/mol): -1831.5927219791