Molecule SMILES: NC(=O)CC(O)C1CC1
Rotational constants A, B, C (GHz): 3.3648, 0.86917, 0.7356
Dipole moment mu (Debye): 3.8737
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1542.831
Zero-point vibrational energy (Hartree): 0.170128
Internal energy at 0 K (Hartree): -440.307372
Internal energy at 298.15 K (Hartree): -440.29753
Enthalpy at 298.15 K (Hartree): -440.296586
Free energy at 298.15 K (Hartree): -440.343034
Heat capacity at 298.15 K (cal/mol K): 36.276
Atomization energy at 0 K (kcal/mol): -1889.252641462
Atomization energy at 298.15 K (kcal/mol): -1900.851517818
Atomization enthalpy at 298.15 K (kcal/mol): -1912.113421841
Atomization free energy at 298.15 K (kcal/mol): -1755.126357766