Molecule SMILES: COC(=O)C1C2CCN12
Rotational constants A, B, C (GHz): 4.19047, 1.08038, 0.98911
Dipole moment mu (Debye): 1.4624
Isotropic polarizability alpha (Bohr^3): 73.91
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1244.8558
Zero-point vibrational energy (Hartree): 0.147743
Internal energy at 0 K (Hartree): -439.063746
Internal energy at 298.15 K (Hartree): -439.055234
Enthalpy at 298.15 K (Hartree): -439.05429
Free energy at 298.15 K (Hartree): -439.097683
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1736.7177537421
Atomization energy at 298.15 K (kcal/mol): -1747.37411158
Atomization enthalpy at 298.15 K (kcal/mol): -1757.450023593
Atomization free energy at 298.15 K (kcal/mol): -1614.879978793