Molecule SMILES: NC(=O)C(O)CC1CC1
Rotational constants A, B, C (GHz): 3.58822, 0.86035, 0.75134
Dipole moment mu (Debye): 3.9515
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1531.8602
Zero-point vibrational energy (Hartree): 0.169757
Internal energy at 0 K (Hartree): -440.306896
Internal energy at 298.15 K (Hartree): -440.296916
Enthalpy at 298.15 K (Hartree): -440.295972
Free energy at 298.15 K (Hartree): -440.342774
Heat capacity at 298.15 K (cal/mol K): 36.38
Atomization energy at 0 K (kcal/mol): -1888.953947178
Atomization energy at 298.15 K (kcal/mol): -1900.4662272921
Atomization enthalpy at 298.15 K (kcal/mol): -1911.728131315
Atomization free energy at 298.15 K (kcal/mol): -1754.963205426