Molecule SMILES: NC(=O)C1(CO)CCO1
Rotational constants A, B, C (GHz): 1.94657, 1.82389, 1.17267
Dipole moment mu (Debye): 2.0942
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2533
Electronic spatial extent r2 (Bohr^2): 1089.4156
Zero-point vibrational energy (Hartree): 0.147761
Internal energy at 0 K (Hartree): -476.233765
Internal energy at 298.15 K (Hartree): -476.224805
Enthalpy at 298.15 K (Hartree): -476.223861
Free energy at 298.15 K (Hartree): -476.267849
Heat capacity at 298.15 K (cal/mol K): 33.247
Atomization energy at 0 K (kcal/mol): -1706.7303536501
Atomization energy at 298.15 K (kcal/mol): -1717.104959947
Atomization enthalpy at 298.15 K (kcal/mol): -1727.18087196
Atomization free energy at 298.15 K (kcal/mol): -1584.728798852