Molecule SMILES: CC1C2C3C4C(N13)C24O
Rotational constants A, B, C (GHz): 2.65889, 2.01693, 1.5349
Dipole moment mu (Debye): 2.3839
Isotropic polarizability alpha (Bohr^3): 73.72
HOMO energy (Hartree): -0.2114
LUMO energy (Hartree): 0.068
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 916.2088
Zero-point vibrational energy (Hartree): 0.148165
Internal energy at 0 K (Hartree): -401.848235
Internal energy at 298.15 K (Hartree): -401.841086
Enthalpy at 298.15 K (Hartree): -401.840141
Free energy at 298.15 K (Hartree): -401.879308
Heat capacity at 298.15 K (cal/mol K): 29.504
Atomization energy at 0 K (kcal/mol): -1738.1585144061
Atomization energy at 298.15 K (kcal/mol): -1749.6707945201
Atomization enthalpy at 298.15 K (kcal/mol): -1759.746079024
Atomization free energy at 298.15 K (kcal/mol): -1614.7795773531