Molecule SMILES: CN1CC(=CC1=O)CO
Rotational constants A, B, C (GHz): 3.59777, 1.02723, 0.81124
Dipole moment mu (Debye): 5.6755
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0203
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 1384.0754
Zero-point vibrational energy (Hartree): 0.147017
Internal energy at 0 K (Hartree): -439.12756
Internal energy at 298.15 K (Hartree): -439.118167
Enthalpy at 298.15 K (Hartree): -439.117223
Free energy at 298.15 K (Hartree): -439.162313
Heat capacity at 298.15 K (cal/mol K): 32.978
Atomization energy at 0 K (kcal/mol): -1776.7616130681
Atomization energy at 298.15 K (kcal/mol): -1786.8651354771
Atomization enthalpy at 298.15 K (kcal/mol): -1796.94104749
Atomization free energy at 298.15 K (kcal/mol): -1655.435885463