Molecule SMILES: NC(=O)C12OC1CC2O
Rotational constants A, B, C (GHz): 2.69726, 1.49317, 1.1278
Dipole moment mu (Debye): 2.4209
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0008
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1071.7049
Zero-point vibrational energy (Hartree): 0.123688
Internal energy at 0 K (Hartree): -475.010481
Internal energy at 298.15 K (Hartree): -475.00207
Enthalpy at 298.15 K (Hartree): -475.001125
Free energy at 298.15 K (Hartree): -475.043916
Heat capacity at 298.15 K (cal/mol K): 31.433
Atomization energy at 0 K (kcal/mol): -1566.9602540081
Atomization energy at 298.15 K (kcal/mol): -1575.902257258
Atomization enthalpy at 298.15 K (kcal/mol): -1584.791549752
Atomization free energy at 298.15 K (kcal/mol): -1457.922407641