Molecule SMILES: CC(O)C1C2CCN12
Rotational constants A, B, C (GHz): 3.72846, 1.56479, 1.39381
Dipole moment mu (Debye): 1.6368
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 975.9575
Zero-point vibrational energy (Hartree): 0.165422
Internal energy at 0 K (Hartree): -365.009412
Internal energy at 298.15 K (Hartree): -365.001207
Enthalpy at 298.15 K (Hartree): -365.000263
Free energy at 298.15 K (Hartree): -365.042086
Heat capacity at 298.15 K (cal/mol K): 30.852
Atomization energy at 0 K (kcal/mol): -1742.8039635331
Atomization energy at 298.15 K (kcal/mol): -1754.541519378
Atomization enthalpy at 298.15 K (kcal/mol): -1765.211054905
Atomization free energy at 298.15 K (kcal/mol): -1616.185825022