Molecule SMILES: CC1=C2CN3C4C(C14)C23
Rotational constants A, B, C (GHz): 3.02462, 2.12523, 1.64114
Dipole moment mu (Debye): 1.4644
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.1908
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.1807
Electronic spatial extent r2 (Bohr^2): 871.5265
Zero-point vibrational energy (Hartree): 0.148679
Internal energy at 0 K (Hartree): -364.699823
Internal energy at 298.15 K (Hartree): -364.692969
Enthalpy at 298.15 K (Hartree): -364.692025
Free energy at 298.15 K (Hartree): -364.730656
Heat capacity at 298.15 K (cal/mol K): 28.361
Atomization energy at 0 K (kcal/mol): -1781.704501461
Atomization energy at 298.15 K (kcal/mol): -1793.4025242391
Atomization enthalpy at 298.15 K (kcal/mol): -1803.478436252
Atomization free energy at 298.15 K (kcal/mol): -1658.4309859201