Molecule SMILES: ON=C1C=CCC1O
Rotational constants A, B, C (GHz): 3.36099, 1.80802, 1.24684
Dipole moment mu (Debye): 1.0771
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.194
Electronic spatial extent r2 (Bohr^2): 935.1055
Zero-point vibrational energy (Hartree): 0.11893
Internal energy at 0 K (Hartree): -399.768959
Internal energy at 298.15 K (Hartree): -399.761388
Enthalpy at 298.15 K (Hartree): -399.760444
Free energy at 298.15 K (Hartree): -399.801327
Heat capacity at 298.15 K (cal/mol K): 28.038
Atomization energy at 0 K (kcal/mol): -1455.926929021
Atomization energy at 298.15 K (kcal/mol): -1464.507487087
Atomization enthalpy at 298.15 K (kcal/mol): -1472.805038594
Atomization free energy at 298.15 K (kcal/mol): -1355.602672628