Molecule SMILES: CC(O)C1N2CC1(O)C2
Rotational constants A, B, C (GHz): 2.62058, 1.347, 1.19455
Dipole moment mu (Debye): 2.2245
Isotropic polarizability alpha (Bohr^3): 75.48
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1148.0168
Zero-point vibrational energy (Hartree): 0.170312
Internal energy at 0 K (Hartree): -440.201324
Internal energy at 298.15 K (Hartree): -440.192434
Enthalpy at 298.15 K (Hartree): -440.19149
Free energy at 298.15 K (Hartree): -440.23488
Heat capacity at 298.15 K (cal/mol K): 34.611
Atomization energy at 0 K (kcal/mol): -1822.70656703
Atomization energy at 298.15 K (kcal/mol): -1834.9028319541
Atomization enthalpy at 298.15 K (kcal/mol): -1846.164735977
Atomization free energy at 298.15 K (kcal/mol): -1687.25874938