Molecule SMILES: C1CC(=NO)C=C1CO
Rotational constants A, B, C (GHz): 2.69835, 1.07171, 0.77808
Dipole moment mu (Debye): 3.0372
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.1914
Electronic spatial extent r2 (Bohr^2): 1421.7511
Zero-point vibrational energy (Hartree): 0.146705
Internal energy at 0 K (Hartree): -439.059019
Internal energy at 298.15 K (Hartree): -439.049689
Enthalpy at 298.15 K (Hartree): -439.048745
Free energy at 298.15 K (Hartree): -439.09404
Heat capacity at 298.15 K (cal/mol K): 33.517
Atomization energy at 0 K (kcal/mol): -1733.7515186991
Atomization energy at 298.15 K (kcal/mol): -1743.8945741751
Atomization enthalpy at 298.15 K (kcal/mol): -1753.970486188
Atomization free energy at 298.15 K (kcal/mol): -1612.5939635061