Molecule SMILES: CC1C2C3CC(C3O)N12
Rotational constants A, B, C (GHz): 2.86612, 1.59854, 1.30035
Dipole moment mu (Debye): 1.5379
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1043.0805
Zero-point vibrational energy (Hartree): 0.172651
Internal energy at 0 K (Hartree): -403.071664
Internal energy at 298.15 K (Hartree): -403.063896
Enthalpy at 298.15 K (Hartree): -403.062952
Free energy at 298.15 K (Hartree): -403.103468
Heat capacity at 298.15 K (cal/mol K): 31.635
Atomization energy at 0 K (kcal/mol): -1878.0196028531
Atomization energy at 298.15 K (kcal/mol): -1890.9205603841
Atomization enthalpy at 298.15 K (kcal/mol): -1902.182464407
Atomization free energy at 298.15 K (kcal/mol): -1741.7284131071