Molecule SMILES: CN1CC(CO)OC1=O
Rotational constants A, B, C (GHz): 3.35838, 1.10494, 0.87658
Dipole moment mu (Debye): 4.2191
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1307.9563
Zero-point vibrational energy (Hartree): 0.148068
Internal energy at 0 K (Hartree): -476.270854
Internal energy at 298.15 K (Hartree): -476.26172
Enthalpy at 298.15 K (Hartree): -476.260776
Free energy at 298.15 K (Hartree): -476.305935
Heat capacity at 298.15 K (cal/mol K): 32.069
Atomization energy at 0 K (kcal/mol): -1730.004034951
Atomization energy at 298.15 K (kcal/mol): -1740.2694546821
Atomization enthalpy at 298.15 K (kcal/mol): -1750.3453666951
Atomization free energy at 298.15 K (kcal/mol): -1608.628106626