Molecule SMILES: CC(O)C1CN1CCO
Rotational constants A, B, C (GHz): 3.55384, 0.82736, 0.7223
Dipole moment mu (Debye): 2.7044
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1615.0955
Zero-point vibrational energy (Hartree): 0.192245
Internal energy at 0 K (Hartree): -441.443307
Internal energy at 298.15 K (Hartree): -441.432767
Enthalpy at 298.15 K (Hartree): -441.431823
Free energy at 298.15 K (Hartree): -441.479689
Heat capacity at 298.15 K (cal/mol K): 38.364
Atomization energy at 0 K (kcal/mol): -1974.210457463
Atomization energy at 298.15 K (kcal/mol): -1987.148438025
Atomization enthalpy at 298.15 K (kcal/mol): -1999.596334058
Atomization free energy at 298.15 K (kcal/mol): -1827.1650184751