Molecule SMILES: C1C(CN1CC=O)CO
Rotational constants A, B, C (GHz): 5.96567, 0.63252, 0.60847
Dipole moment mu (Debye): 3.1172
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1801.5163
Zero-point vibrational energy (Hartree): 0.168801
Internal energy at 0 K (Hartree): -440.254512
Internal energy at 298.15 K (Hartree): -440.244656
Enthalpy at 298.15 K (Hartree): -440.243711
Free energy at 298.15 K (Hartree): -440.290667
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -1856.082515722
Atomization energy at 298.15 K (kcal/mol): -1867.6726069521
Atomization enthalpy at 298.15 K (kcal/mol): -1878.933883466
Atomization free energy at 298.15 K (kcal/mol): -1722.265593963