Molecule SMILES: CC(O)C1(C)C2CCN12
Rotational constants A, B, C (GHz): 2.41774, 1.38766, 1.25122
Dipole moment mu (Debye): 1.7857
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1165.1468
Zero-point vibrational energy (Hartree): 0.193216
Internal energy at 0 K (Hartree): -404.30057
Internal energy at 298.15 K (Hartree): -404.291017
Enthalpy at 298.15 K (Hartree): -404.290073
Free energy at 298.15 K (Hartree): -404.334526
Heat capacity at 298.15 K (cal/mol K): 36.797
Atomization energy at 0 K (kcal/mol): -2021.3175580931
Atomization energy at 298.15 K (kcal/mol): -2034.8755175471
Atomization enthalpy at 298.15 K (kcal/mol): -2047.32341358
Atomization free energy at 298.15 K (kcal/mol): -1873.005805943