Molecule SMILES: C1C(CN1C=O)O
Rotational constants A, B, C (GHz): 7.86939, 1.55277, 1.3938
Dipole moment mu (Debye): 5.0584
Isotropic polarizability alpha (Bohr^3): 56.39
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2654
Electronic spatial extent r2 (Bohr^2): 834.4061
Zero-point vibrational energy (Hartree): 0.113161
Internal energy at 0 K (Hartree): -361.712798
Internal energy at 298.15 K (Hartree): -361.705598
Enthalpy at 298.15 K (Hartree): -361.704654
Free energy at 298.15 K (Hartree): -361.745193
Heat capacity at 298.15 K (cal/mol K): 24.546
Atomization energy at 0 K (kcal/mol): -1324.53344702
Atomization energy at 298.15 K (kcal/mol): -1332.457630672
Atomization enthalpy at 298.15 K (kcal/mol): -1340.162813683
Atomization free energy at 298.15 K (kcal/mol): -1233.353251775