Molecule SMILES: OCC1CC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.56391, 1.1708, 0.91115
Dipole moment mu (Debye): 1.75
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1215.382
Zero-point vibrational energy (Hartree): 0.125026
Internal energy at 0 K (Hartree): -475.077786
Internal energy at 298.15 K (Hartree): -475.069748
Enthalpy at 298.15 K (Hartree): -475.068804
Free energy at 298.15 K (Hartree): -475.111005
Heat capacity at 298.15 K (cal/mol K): 29.738
Atomization energy at 0 K (kcal/mol): -1609.1947472531
Atomization energy at 298.15 K (kcal/mol): -1618.37081136
Atomization enthalpy at 298.15 K (kcal/mol): -1627.260731363
Atomization free energy at 298.15 K (kcal/mol): -1500.0213589421