Molecule SMILES: OC1COC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.11183, 1.93019, 1.2442
Dipole moment mu (Debye): 3.9513
Isotropic polarizability alpha (Bohr^3): 64.66
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0093
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1007.4908
Zero-point vibrational energy (Hartree): 0.124919
Internal energy at 0 K (Hartree): -475.026207
Internal energy at 298.15 K (Hartree): -475.018199
Enthalpy at 298.15 K (Hartree): -475.017255
Free energy at 298.15 K (Hartree): -475.059228
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1576.8284605421
Atomization energy at 298.15 K (kcal/mol): -1586.023349919
Atomization enthalpy at 298.15 K (kcal/mol): -1594.913269922
Atomization free energy at 298.15 K (kcal/mol): -1467.530825449