Molecule SMILES: NC(=O)OC1CC1CO
Rotational constants A, B, C (GHz): 3.86356, 0.81569, 0.71634
Dipole moment mu (Debye): 3.5395
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1547.1945
Zero-point vibrational energy (Hartree): 0.146159
Internal energy at 0 K (Hartree): -476.238933
Internal energy at 298.15 K (Hartree): -476.229091
Enthalpy at 298.15 K (Hartree): -476.228147
Free energy at 298.15 K (Hartree): -476.275259
Heat capacity at 298.15 K (cal/mol K): 34.878
Atomization energy at 0 K (kcal/mol): -1709.973320162
Atomization energy at 298.15 K (kcal/mol): -1719.794463521
Atomization enthalpy at 298.15 K (kcal/mol): -1729.870375534
Atomization free energy at 298.15 K (kcal/mol): -1589.378640542