Molecule SMILES: C1C(CN1C=O)C=O
Rotational constants A, B, C (GHz): 4.94875, 1.15582, 1.13915
Dipole moment mu (Debye): 3.862
Isotropic polarizability alpha (Bohr^3): 64.32
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): -0.0414
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1057.8115
Zero-point vibrational energy (Hartree): 0.118148
Internal energy at 0 K (Hartree): -399.811727
Internal energy at 298.15 K (Hartree): -399.803839
Enthalpy at 298.15 K (Hartree): -399.802895
Free energy at 298.15 K (Hartree): -399.845464
Heat capacity at 298.15 K (cal/mol K): 26.627
Atomization energy at 0 K (kcal/mol): -1482.7642339331
Atomization energy at 298.15 K (kcal/mol): -1491.145871646
Atomization enthalpy at 298.15 K (kcal/mol): -1499.443423153
Atomization free energy at 298.15 K (kcal/mol): -1383.2990373611