Molecule SMILES: CN1CC=C(C1=O)CO
Rotational constants A, B, C (GHz): 3.40136, 1.14444, 0.87027
Dipole moment mu (Debye): 2.4106
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.0171
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1309.2366
Zero-point vibrational energy (Hartree): 0.147319
Internal energy at 0 K (Hartree): -439.130166
Internal energy at 298.15 K (Hartree): -439.120865
Enthalpy at 298.15 K (Hartree): -439.119921
Free energy at 298.15 K (Hartree): -439.164608
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -1778.396901522
Atomization energy at 298.15 K (kcal/mol): -1788.558154759
Atomization enthalpy at 298.15 K (kcal/mol): -1798.634066772
Atomization free energy at 298.15 K (kcal/mol): -1656.876018618