Molecule SMILES: CC1C2NC(=O)C(O)C12
Rotational constants A, B, C (GHz): 2.34521, 1.67585, 1.42713
Dipole moment mu (Debye): 3.2887
Isotropic polarizability alpha (Bohr^3): 71.07
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1000.7685
Zero-point vibrational energy (Hartree): 0.149074
Internal energy at 0 K (Hartree): -439.11243
Internal energy at 298.15 K (Hartree): -439.104281
Enthalpy at 298.15 K (Hartree): -439.103337
Free energy at 298.15 K (Hartree): -439.144945
Heat capacity at 298.15 K (cal/mol K): 31.512
Atomization energy at 0 K (kcal/mol): -1767.2674018981
Atomization energy at 298.15 K (kcal/mol): -1778.1515455031
Atomization enthalpy at 298.15 K (kcal/mol): -1788.227457516
Atomization free energy at 298.15 K (kcal/mol): -1644.537309151