Molecule SMILES: OCC12C3CN1C(=O)C23
Rotational constants A, B, C (GHz): 2.56433, 1.67246, 1.29421
Dipole moment mu (Debye): 4.2973
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0033
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 997.4499
Zero-point vibrational energy (Hartree): 0.124673
Internal energy at 0 K (Hartree): -437.82762
Internal energy at 298.15 K (Hartree): -437.820041
Enthalpy at 298.15 K (Hartree): -437.819097
Free energy at 298.15 K (Hartree): -437.860161
Heat capacity at 298.15 K (cal/mol K): 28.668
Atomization energy at 0 K (kcal/mol): -1588.8891835221
Atomization energy at 298.15 K (kcal/mol): -1598.3539017691
Atomization enthalpy at 298.15 K (kcal/mol): -1607.243821772
Atomization free energy at 298.15 K (kcal/mol): -1479.546367781