Molecule SMILES: COC(C)C(=O)C1CN1
Rotational constants A, B, C (GHz): 3.74451, 0.90646, 0.81053
Dipole moment mu (Debye): 3.3577
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1476.7679
Zero-point vibrational energy (Hartree): 0.168746
Internal energy at 0 K (Hartree): -440.260444
Internal energy at 298.15 K (Hartree): -440.250283
Enthalpy at 298.15 K (Hartree): -440.249339
Free energy at 298.15 K (Hartree): -440.296531
Heat capacity at 298.15 K (cal/mol K): 35.51
Atomization energy at 0 K (kcal/mol): -1859.8048991101
Atomization energy at 298.15 K (kcal/mol): -1871.203600095
Atomization enthalpy at 298.15 K (kcal/mol): -1882.465504118
Atomization free energy at 298.15 K (kcal/mol): -1725.945306739