Molecule SMILES: NC(=O)OC1C2CC1O2
Rotational constants A, B, C (GHz): 4.4279, 1.04698, 0.9693
Dipole moment mu (Debye): 3.7479
Isotropic polarizability alpha (Bohr^3): 65.28
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1208.4116
Zero-point vibrational energy (Hartree): 0.123917
Internal energy at 0 K (Hartree): -474.988899
Internal energy at 298.15 K (Hartree): -474.980886
Enthalpy at 298.15 K (Hartree): -474.979942
Free energy at 298.15 K (Hartree): -475.02262
Heat capacity at 298.15 K (cal/mol K): 29.782
Atomization energy at 0 K (kcal/mol): -1553.4173547701
Atomization energy at 298.15 K (kcal/mol): -1562.609106602
Atomization enthalpy at 298.15 K (kcal/mol): -1571.499026605
Atomization free energy at 298.15 K (kcal/mol): -1444.558975977