Molecule SMILES: COC(=O)N1C2CCC12
Rotational constants A, B, C (GHz): 4.59556, 1.00502, 0.87388
Dipole moment mu (Debye): 2.3868
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2725
Electronic spatial extent r2 (Bohr^2): 1344.2615
Zero-point vibrational energy (Hartree): 0.147132
Internal energy at 0 K (Hartree): -439.072751
Internal energy at 298.15 K (Hartree): -439.064066
Enthalpy at 298.15 K (Hartree): -439.063122
Free energy at 298.15 K (Hartree): -439.106764
Heat capacity at 298.15 K (cal/mol K): 31.221
Atomization energy at 0 K (kcal/mol): -1742.368472287
Atomization energy at 298.15 K (kcal/mol): -1752.9162710681
Atomization enthalpy at 298.15 K (kcal/mol): -1762.9921830811
Atomization free energy at 298.15 K (kcal/mol): -1620.578388022