Molecule SMILES: OCCC(=O)COC=N
Rotational constants A, B, C (GHz): 6.0478, 0.60607, 0.56634
Dipole moment mu (Debye): 4.2518
Isotropic polarizability alpha (Bohr^3): 71.9
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0305
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1889.8448
Zero-point vibrational energy (Hartree): 0.144429
Internal energy at 0 K (Hartree): -476.220961
Internal energy at 298.15 K (Hartree): -476.210583
Enthalpy at 298.15 K (Hartree): -476.209639
Free energy at 298.15 K (Hartree): -476.258122
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1698.6957284141
Atomization energy at 298.15 K (kcal/mol): -1708.180526949
Atomization enthalpy at 298.15 K (kcal/mol): -1718.256438962
Atomization free energy at 298.15 K (kcal/mol): -1578.625018809