Molecule SMILES: C1C=CCN1C(=O)CO
Rotational constants A, B, C (GHz): 4.18692, 1.02096, 0.83355
Dipole moment mu (Debye): 4.7803
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1336.0192
Zero-point vibrational energy (Hartree): 0.148096
Internal energy at 0 K (Hartree): -439.120403
Internal energy at 298.15 K (Hartree): -439.111846
Enthalpy at 298.15 K (Hartree): -439.110901
Free energy at 298.15 K (Hartree): -439.154196
Heat capacity at 298.15 K (cal/mol K): 31.279
Atomization energy at 0 K (kcal/mol): -1772.270531155
Atomization energy at 298.15 K (kcal/mol): -1782.898651088
Atomization enthalpy at 298.15 K (kcal/mol): -1792.973935592
Atomization free energy at 298.15 K (kcal/mol): -1650.34239491