Molecule SMILES: CC(N1CC1)C(=O)CO
Rotational constants A, B, C (GHz): 2.64662, 1.06915, 0.89331
Dipole moment mu (Debye): 3.6259
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1369.4401
Zero-point vibrational energy (Hartree): 0.16844
Internal energy at 0 K (Hartree): -440.265643
Internal energy at 298.15 K (Hartree): -440.255762
Enthalpy at 298.15 K (Hartree): -440.254818
Free energy at 298.15 K (Hartree): -440.301114
Heat capacity at 298.15 K (cal/mol K): 35.697
Atomization energy at 0 K (kcal/mol): -1863.0673184011
Atomization energy at 298.15 K (kcal/mol): -1874.6417219061
Atomization enthalpy at 298.15 K (kcal/mol): -1885.903625929
Atomization free energy at 298.15 K (kcal/mol): -1728.821180486