Molecule SMILES: CNC(=O)C1C2CC1O2
Rotational constants A, B, C (GHz): 4.52233, 0.98147, 0.88789
Dipole moment mu (Debye): 2.9746
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1330.9731
Zero-point vibrational energy (Hartree): 0.147438
Internal energy at 0 K (Hartree): -439.038266
Internal energy at 298.15 K (Hartree): -439.029616
Enthalpy at 298.15 K (Hartree): -439.028672
Free energy at 298.15 K (Hartree): -439.073619
Heat capacity at 298.15 K (cal/mol K): 31.285
Atomization energy at 0 K (kcal/mol): -1720.7288244221
Atomization energy at 298.15 K (kcal/mol): -1731.298586018
Atomization enthalpy at 298.15 K (kcal/mol): -1741.374498031
Atomization free energy at 298.15 K (kcal/mol): -1599.779602217