Molecule SMILES: NC(=O)C1(O)CC2OC12
Rotational constants A, B, C (GHz): 2.72981, 1.53186, 1.27287
Dipole moment mu (Debye): 4.544
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1012.0895
Zero-point vibrational energy (Hartree): 0.122781
Internal energy at 0 K (Hartree): -475.003687
Internal energy at 298.15 K (Hartree): -474.995298
Enthalpy at 298.15 K (Hartree): -474.994354
Free energy at 298.15 K (Hartree): -475.036705
Heat capacity at 298.15 K (cal/mol K): 32.015
Atomization energy at 0 K (kcal/mol): -1562.6969578621
Atomization energy at 298.15 K (kcal/mol): -1571.65276631
Atomization enthalpy at 298.15 K (kcal/mol): -1580.542686313
Atomization free energy at 298.15 K (kcal/mol): -1453.397440242