Molecule SMILES: C1CN1CC(=O)CO
Rotational constants A, B, C (GHz): 4.6058, 1.19578, 1.04439
Dipole moment mu (Debye): 1.6912
Isotropic polarizability alpha (Bohr^3): 65.15
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1908
Electronic spatial extent r2 (Bohr^2): 1132.639
Zero-point vibrational energy (Hartree): 0.140152
Internal energy at 0 K (Hartree): -400.963655
Internal energy at 298.15 K (Hartree): -400.954932
Enthalpy at 298.15 K (Hartree): -400.953988
Free energy at 298.15 K (Hartree): -400.9979
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1577.7578013711
Atomization energy at 298.15 K (kcal/mol): -1587.392574557
Atomization enthalpy at 298.15 K (kcal/mol): -1596.876118074
Atomization free energy at 298.15 K (kcal/mol): -1465.240417599