Molecule SMILES: OCC1CC(=O)C11CN1
Rotational constants A, B, C (GHz): 2.6301, 1.36501, 1.00211
Dipole moment mu (Debye): 4.4052
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2076
Electronic spatial extent r2 (Bohr^2): 1177.4567
Zero-point vibrational energy (Hartree): 0.146764
Internal energy at 0 K (Hartree): -439.054393
Internal energy at 298.15 K (Hartree): -439.045555
Enthalpy at 298.15 K (Hartree): -439.044611
Free energy at 298.15 K (Hartree): -439.088263
Heat capacity at 298.15 K (cal/mol K): 32.688
Atomization energy at 0 K (kcal/mol): -1730.8486620651
Atomization energy at 298.15 K (kcal/mol): -1741.3004519691
Atomization enthalpy at 298.15 K (kcal/mol): -1751.376363982
Atomization free energy at 298.15 K (kcal/mol): -1608.9688440131