Molecule SMILES: CCC1(C)C2C(O)CN12
Rotational constants A, B, C (GHz): 2.18667, 1.58853, 1.15067
Dipole moment mu (Debye): 1.7695
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.285
Electronic spatial extent r2 (Bohr^2): 1177.9623
Zero-point vibrational energy (Hartree): 0.193263
Internal energy at 0 K (Hartree): -404.303298
Internal energy at 298.15 K (Hartree): -404.293713
Enthalpy at 298.15 K (Hartree): -404.292769
Free energy at 298.15 K (Hartree): -404.337304
Heat capacity at 298.15 K (cal/mol K): 36.775
Atomization energy at 0 K (kcal/mol): -2023.0294026451
Atomization energy at 298.15 K (kcal/mol): -2036.5672818111
Atomization enthalpy at 298.15 K (kcal/mol): -2049.015177844
Atomization free energy at 298.15 K (kcal/mol): -1874.7490259451