Molecule SMILES: CCOCC1CN=CO1
Rotational constants A, B, C (GHz): 4.794, 0.76766, 0.70756
Dipole moment mu (Debye): 2.2905
Isotropic polarizability alpha (Bohr^3): 75.89
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2719
Electronic spatial extent r2 (Bohr^2): 1627.3313
Zero-point vibrational energy (Hartree): 0.171066
Internal energy at 0 K (Hartree): -440.290691
Internal energy at 298.15 K (Hartree): -440.281391
Enthalpy at 298.15 K (Hartree): -440.280447
Free energy at 298.15 K (Hartree): -440.32645
Heat capacity at 298.15 K (cal/mol K): 32.743
Atomization energy at 0 K (kcal/mol): -1878.7851638331
Atomization energy at 298.15 K (kcal/mol): -1890.724150067
Atomization enthalpy at 298.15 K (kcal/mol): -1901.98605409
Atomization free energy at 298.15 K (kcal/mol): -1744.7197485101