Molecule SMILES: CN1CC(O)CC(=O)C1
Rotational constants A, B, C (GHz): 1.80227, 1.67168, 0.91498
Dipole moment mu (Debye): 1.799
Isotropic polarizability alpha (Bohr^3): 76.42
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1276.4849
Zero-point vibrational energy (Hartree): 0.170637
Internal energy at 0 K (Hartree): -440.298551
Internal energy at 298.15 K (Hartree): -440.289497
Enthalpy at 298.15 K (Hartree): -440.288553
Free energy at 298.15 K (Hartree): -440.332224
Heat capacity at 298.15 K (cal/mol K): 34.168
Atomization energy at 0 K (kcal/mol): -1883.717384573
Atomization energy at 298.15 K (kcal/mol): -1895.810738021
Atomization enthalpy at 298.15 K (kcal/mol): -1907.072642044
Atomization free energy at 298.15 K (kcal/mol): -1748.342985476