Molecule SMILES: OCC12CN1CCC2O
Rotational constants A, B, C (GHz): 2.5199, 1.53951, 1.14323
Dipole moment mu (Debye): 3.7702
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1117.8149
Zero-point vibrational energy (Hartree): 0.171998
Internal energy at 0 K (Hartree): -440.258005
Internal energy at 298.15 K (Hartree): -440.249393
Enthalpy at 298.15 K (Hartree): -440.248449
Free energy at 298.15 K (Hartree): -440.291025
Heat capacity at 298.15 K (cal/mol K): 33.533
Atomization energy at 0 K (kcal/mol): -1858.2744046591
Atomization energy at 298.15 K (kcal/mol): -1870.6451170851
Atomization enthalpy at 298.15 K (kcal/mol): -1881.907021108
Atomization free energy at 298.15 K (kcal/mol): -1722.490242185