Molecule SMILES: CN1C2C3C(O)C3(C)C12
Rotational constants A, B, C (GHz): 3.22783, 1.34394, 1.14909
Dipole moment mu (Debye): 1.4271
Isotropic polarizability alpha (Bohr^3): 79.21
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1130.3095
Zero-point vibrational energy (Hartree): 0.169799
Internal energy at 0 K (Hartree): -403.077093
Internal energy at 298.15 K (Hartree): -403.068276
Enthalpy at 298.15 K (Hartree): -403.067332
Free energy at 298.15 K (Hartree): -403.109883
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1881.426349214
Atomization energy at 298.15 K (kcal/mol): -1893.6690498041
Atomization enthalpy at 298.15 K (kcal/mol): -1904.930953827
Atomization free energy at 298.15 K (kcal/mol): -1745.753883342