Molecule SMILES: CCN=C1C(=O)CCO1
Rotational constants A, B, C (GHz): 3.21028, 1.04085, 0.80647
Dipole moment mu (Debye): 4.0058
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0641
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 1429.9976
Zero-point vibrational energy (Hartree): 0.146678
Internal energy at 0 K (Hartree): -439.11618
Internal energy at 298.15 K (Hartree): -439.107081
Enthalpy at 298.15 K (Hartree): -439.106137
Free energy at 298.15 K (Hartree): -439.151868
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -1769.620560648
Atomization energy at 298.15 K (kcal/mol): -1779.908570703
Atomization enthalpy at 298.15 K (kcal/mol): -1789.984482716
Atomization free energy at 298.15 K (kcal/mol): -1648.881553958