Molecule SMILES: COC1CN2CC2C1=O
Rotational constants A, B, C (GHz): 2.5871, 1.54771, 1.23331
Dipole moment mu (Debye): 1.4483
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1068.5704
Zero-point vibrational energy (Hartree): 0.147791
Internal energy at 0 K (Hartree): -439.06609
Internal energy at 298.15 K (Hartree): -439.057834
Enthalpy at 298.15 K (Hartree): -439.056889
Free energy at 298.15 K (Hartree): -439.09909
Heat capacity at 298.15 K (cal/mol K): 30.786
Atomization energy at 0 K (kcal/mol): -1738.188634838
Atomization energy at 298.15 K (kcal/mol): -1749.00563498
Atomization enthalpy at 298.15 K (kcal/mol): -1759.080919484
Atomization free energy at 298.15 K (kcal/mol): -1615.762883956