Molecule SMILES: CC(O)C1NC1CCO
Rotational constants A, B, C (GHz): 3.12306, 0.73186, 0.66424
Dipole moment mu (Debye): 3.1311
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1768.0958
Zero-point vibrational energy (Hartree): 0.192219
Internal energy at 0 K (Hartree): -441.449799
Internal energy at 298.15 K (Hartree): -441.438889
Enthalpy at 298.15 K (Hartree): -441.437944
Free energy at 298.15 K (Hartree): -441.48699
Heat capacity at 298.15 K (cal/mol K): 38.877
Atomization energy at 0 K (kcal/mol): -1978.284245891
Atomization energy at 298.15 K (kcal/mol): -1990.990048123
Atomization enthalpy at 298.15 K (kcal/mol): -2003.437316647
Atomization free energy at 298.15 K (kcal/mol): -1831.746461684