Molecule SMILES: CNC(=O)C1(O)CC1O
Rotational constants A, B, C (GHz): 2.64924, 1.26547, 0.99442
Dipole moment mu (Debye): 4.2565
Isotropic polarizability alpha (Bohr^3): 70.97
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1230.9707
Zero-point vibrational energy (Hartree): 0.146081
Internal energy at 0 K (Hartree): -476.237196
Internal energy at 298.15 K (Hartree): -476.227711
Enthalpy at 298.15 K (Hartree): -476.226767
Free energy at 298.15 K (Hartree): -476.271529
Heat capacity at 298.15 K (cal/mol K): 35.119
Atomization energy at 0 K (kcal/mol): -1708.883337029
Atomization energy at 298.15 K (kcal/mol): -1718.928501101
Atomization enthalpy at 298.15 K (kcal/mol): -1729.004413114
Atomization free energy at 298.15 K (kcal/mol): -1587.038031972