Molecule SMILES: CNC(=O)C(O)C1CC1
Rotational constants A, B, C (GHz): 2.49573, 1.16188, 0.82907
Dipole moment mu (Debye): 4.1345
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2735
Electronic spatial extent r2 (Bohr^2): 1404.1001
Zero-point vibrational energy (Hartree): 0.169999
Internal energy at 0 K (Hartree): -440.303907
Internal energy at 298.15 K (Hartree): -440.293903
Enthalpy at 298.15 K (Hartree): -440.292959
Free energy at 298.15 K (Hartree): -440.339815
Heat capacity at 298.15 K (cal/mol K): 35.819
Atomization energy at 0 K (kcal/mol): -1887.078322777
Atomization energy at 298.15 K (kcal/mol): -1898.575542675
Atomization enthalpy at 298.15 K (kcal/mol): -1909.837446698
Atomization free energy at 298.15 K (kcal/mol): -1753.106406295