Molecule SMILES: CC12CC3(O)CC3C1N2
Rotational constants A, B, C (GHz): 3.11188, 1.42902, 1.17151
Dipole moment mu (Debye): 1.8915
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0686
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1108.2267
Zero-point vibrational energy (Hartree): 0.171326
Internal energy at 0 K (Hartree): -403.117961
Internal energy at 298.15 K (Hartree): -403.109758
Enthalpy at 298.15 K (Hartree): -403.108814
Free energy at 298.15 K (Hartree): -403.149999
Heat capacity at 298.15 K (cal/mol K): 33.399
Atomization energy at 0 K (kcal/mol): -1907.071387026
Atomization energy at 298.15 K (kcal/mol): -1919.699378142
Atomization enthalpy at 298.15 K (kcal/mol): -1930.961282165
Atomization free energy at 298.15 K (kcal/mol): -1770.927034386