Molecule SMILES: CC12C3C4C(C)(N13)C24C
Rotational constants A, B, C (GHz): 2.4375, 1.74145, 1.38477
Dipole moment mu (Debye): 1.8685
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1057.9586
Zero-point vibrational energy (Hartree): 0.168667
Internal energy at 0 K (Hartree): -365.914353
Internal energy at 298.15 K (Hartree): -365.905487
Enthalpy at 298.15 K (Hartree): -365.904543
Free energy at 298.15 K (Hartree): -365.947132
Heat capacity at 298.15 K (cal/mol K): 34.19
Atomization energy at 0 K (kcal/mol): -1915.9813873171
Atomization energy at 298.15 K (kcal/mol): -1928.1939674751
Atomization enthalpy at 298.15 K (kcal/mol): -1939.455871498
Atomization free energy at 298.15 K (kcal/mol): -1780.5580425181