Molecule SMILES: COC12CN(C1)C2C=O
Rotational constants A, B, C (GHz): 2.86275, 1.30499, 1.10057
Dipole moment mu (Debye): 3.6411
Isotropic polarizability alpha (Bohr^3): 73.52
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1153.2015
Zero-point vibrational energy (Hartree): 0.146352
Internal energy at 0 K (Hartree): -438.996836
Internal energy at 298.15 K (Hartree): -438.98829
Enthalpy at 298.15 K (Hartree): -438.987346
Free energy at 298.15 K (Hartree): -439.030591
Heat capacity at 298.15 K (cal/mol K): 31.186
Atomization energy at 0 K (kcal/mol): -1694.731126552
Atomization energy at 298.15 K (kcal/mol): -1705.3661490841
Atomization enthalpy at 298.15 K (kcal/mol): -1715.442061097
Atomization free energy at 298.15 K (kcal/mol): -1572.779144965