Molecule SMILES: CC12C3CC4(O)C(C14)N23
Rotational constants A, B, C (GHz): 3.65835, 1.51623, 1.38158
Dipole moment mu (Debye): 2.7341
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 985.9142
Zero-point vibrational energy (Hartree): 0.14801
Internal energy at 0 K (Hartree): -401.890486
Internal energy at 298.15 K (Hartree): -401.883119
Enthalpy at 298.15 K (Hartree): -401.882175
Free energy at 298.15 K (Hartree): -401.921652
Heat capacity at 298.15 K (cal/mol K): 30.294
Atomization energy at 0 K (kcal/mol): -1764.6713971651
Atomization energy at 298.15 K (kcal/mol): -1776.0468803171
Atomization enthalpy at 298.15 K (kcal/mol): -1786.12279233
Atomization free energy at 298.15 K (kcal/mol): -1641.3508184491