Molecule SMILES: OCC12COC1C1NC21
Rotational constants A, B, C (GHz): 2.62283, 1.64967, 1.30702
Dipole moment mu (Debye): 3.3125
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2884
Electronic spatial extent r2 (Bohr^2): 1013.9017
Zero-point vibrational energy (Hartree): 0.147897
Internal energy at 0 K (Hartree): -438.988726
Internal energy at 298.15 K (Hartree): -438.980916
Enthalpy at 298.15 K (Hartree): -438.979972
Free energy at 298.15 K (Hartree): -439.021006
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1689.6420285621
Atomization energy at 298.15 K (kcal/mol): -1700.738897718
Atomization enthalpy at 298.15 K (kcal/mol): -1710.814809731
Atomization free energy at 298.15 K (kcal/mol): -1566.7644712