Molecule SMILES: NC(=O)C1COCC1O
Rotational constants A, B, C (GHz): 2.76032, 1.37925, 1.03958
Dipole moment mu (Debye): 2.6374
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1143.0517
Zero-point vibrational energy (Hartree): 0.149232
Internal energy at 0 K (Hartree): -476.254069
Internal energy at 298.15 K (Hartree): -476.245594
Enthalpy at 298.15 K (Hartree): -476.244649
Free energy at 298.15 K (Hartree): -476.288179
Heat capacity at 298.15 K (cal/mol K): 31.873
Atomization energy at 0 K (kcal/mol): -1719.4712963861
Atomization energy at 298.15 K (kcal/mol): -1730.150244548
Atomization enthalpy at 298.15 K (kcal/mol): -1740.225529052
Atomization free energy at 298.15 K (kcal/mol): -1597.486056822