Molecule SMILES: CC1NC(=O)C2C(O)C12
Rotational constants A, B, C (GHz): 2.35535, 1.65681, 1.30713
Dipole moment mu (Debye): 3.7517
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1035.8023
Zero-point vibrational energy (Hartree): 0.149034
Internal energy at 0 K (Hartree): -439.114412
Internal energy at 298.15 K (Hartree): -439.106417
Enthalpy at 298.15 K (Hartree): -439.105473
Free energy at 298.15 K (Hartree): -439.146617
Heat capacity at 298.15 K (cal/mol K): 31.5
Atomization energy at 0 K (kcal/mol): -1768.5111247361
Atomization energy at 298.15 K (kcal/mol): -1779.491904727
Atomization enthalpy at 298.15 K (kcal/mol): -1789.56781674
Atomization free energy at 298.15 K (kcal/mol): -1645.586504199