Molecule SMILES: CC1N2C3C4C3C1(C)C24
Rotational constants A, B, C (GHz): 2.40705, 2.15014, 1.55322
Dipole moment mu (Debye): 1.666
Isotropic polarizability alpha (Bohr^3): 80.73
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 952.8368
Zero-point vibrational energy (Hartree): 0.171496
Internal energy at 0 K (Hartree): -365.927616
Internal energy at 298.15 K (Hartree): -365.920084
Enthalpy at 298.15 K (Hartree): -365.91914
Free energy at 298.15 K (Hartree): -365.958986
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1924.304039184
Atomization energy at 298.15 K (kcal/mol): -1937.353716348
Atomization enthalpy at 298.15 K (kcal/mol): -1948.615620371
Atomization free energy at 298.15 K (kcal/mol): -1787.996534204