Molecule SMILES: C1C2CC11N3CC1(C3)O2
Rotational constants A, B, C (GHz): 3.29714, 1.85962, 1.85237
Dipole moment mu (Debye): 1.0638
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 845.5677
Zero-point vibrational energy (Hartree): 0.15067
Internal energy at 0 K (Hartree): -401.799311
Internal energy at 298.15 K (Hartree): -401.793383
Enthalpy at 298.15 K (Hartree): -401.792439
Free energy at 298.15 K (Hartree): -401.829062
Heat capacity at 298.15 K (cal/mol K): 26.553
Atomization energy at 0 K (kcal/mol): -1707.45826409
Atomization energy at 298.15 K (kcal/mol): -1719.7367326931
Atomization enthalpy at 298.15 K (kcal/mol): -1729.812644706
Atomization free energy at 298.15 K (kcal/mol): -1583.2497601391