Molecule SMILES: CC1C(O)C2N1CC2=O
Rotational constants A, B, C (GHz): 2.62294, 1.5595, 1.28943
Dipole moment mu (Debye): 3.7423
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1038.6284
Zero-point vibrational energy (Hartree): 0.146367
Internal energy at 0 K (Hartree): -439.048101
Internal energy at 298.15 K (Hartree): -439.039617
Enthalpy at 298.15 K (Hartree): -439.038672
Free energy at 298.15 K (Hartree): -439.081378
Heat capacity at 298.15 K (cal/mol K): 32.105
Atomization energy at 0 K (kcal/mol): -1726.900375437
Atomization energy at 298.15 K (kcal/mol): -1737.574303527
Atomization enthalpy at 298.15 K (kcal/mol): -1747.649588031
Atomization free energy at 298.15 K (kcal/mol): -1604.648444548