Molecule SMILES: CN=C1C(=O)CCO1
Rotational constants A, B, C (GHz): 3.3706, 1.85618, 1.22952
Dipole moment mu (Debye): 3.9801
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.185
Electronic spatial extent r2 (Bohr^2): 956.4782
Zero-point vibrational energy (Hartree): 0.118397
Internal energy at 0 K (Hartree): -399.824793
Internal energy at 298.15 K (Hartree): -399.816957
Enthalpy at 298.15 K (Hartree): -399.816013
Free energy at 298.15 K (Hartree): -399.857904
Heat capacity at 298.15 K (cal/mol K): 27.078
Atomization energy at 0 K (kcal/mol): -1490.963266527
Atomization energy at 298.15 K (kcal/mol): -1499.377534708
Atomization enthalpy at 298.15 K (kcal/mol): -1507.675086215
Atomization free energy at 298.15 K (kcal/mol): -1391.105249321