Molecule SMILES: CC(=N)OCCC1CO1
Rotational constants A, B, C (GHz): 5.43444, 0.60085, 0.56422
Dipole moment mu (Debye): 3.2741
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1960.1619
Zero-point vibrational energy (Hartree): 0.169067
Internal energy at 0 K (Hartree): -440.270504
Internal energy at 298.15 K (Hartree): -440.260503
Enthalpy at 298.15 K (Hartree): -440.259559
Free energy at 298.15 K (Hartree): -440.307006
Heat capacity at 298.15 K (cal/mol K): 34.894
Atomization energy at 0 K (kcal/mol): -1866.1176396501
Atomization energy at 298.15 K (kcal/mol): -1877.616742075
Atomization enthalpy at 298.15 K (kcal/mol): -1888.878646098
Atomization free energy at 298.15 K (kcal/mol): -1732.518463514