Molecule SMILES: CC(=O)C(C)(O)C1CN1
Rotational constants A, B, C (GHz): 2.47111, 1.21334, 1.18095
Dipole moment mu (Debye): 2.6238
Isotropic polarizability alpha (Bohr^3): 74.98
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1202.5142
Zero-point vibrational energy (Hartree): 0.167728
Internal energy at 0 K (Hartree): -440.272668
Internal energy at 298.15 K (Hartree): -440.262417
Enthalpy at 298.15 K (Hartree): -440.261473
Free energy at 298.15 K (Hartree): -440.308322
Heat capacity at 298.15 K (cal/mol K): 37.444
Atomization energy at 0 K (kcal/mol): -1867.4755691261
Atomization energy at 298.15 K (kcal/mol): -1878.817794301
Atomization enthalpy at 298.15 K (kcal/mol): -1890.079698324
Atomization free energy at 298.15 K (kcal/mol): -1733.344265358