Molecule SMILES: CC1(CN1C(=O)CO)C
Rotational constants A, B, C (GHz): 3.46746, 0.96052, 0.88481
Dipole moment mu (Debye): 4.1951
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2572
Electronic spatial extent r2 (Bohr^2): 1399.1915
Zero-point vibrational energy (Hartree): 0.168208
Internal energy at 0 K (Hartree): -440.293565
Internal energy at 298.15 K (Hartree): -440.283489
Enthalpy at 298.15 K (Hartree): -440.282544
Free energy at 298.15 K (Hartree): -440.328677
Heat capacity at 298.15 K (cal/mol K): 36.586
Atomization energy at 0 K (kcal/mol): -1880.588624699
Atomization energy at 298.15 K (kcal/mol): -1892.040663949
Atomization enthalpy at 298.15 K (kcal/mol): -1903.301940463
Atomization free energy at 298.15 K (kcal/mol): -1746.1172110531