Molecule SMILES: C1CC12CN=C(O2)CO
Rotational constants A, B, C (GHz): 4.67165, 0.99829, 0.89084
Dipole moment mu (Debye): 3.2576
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1315.4628
Zero-point vibrational energy (Hartree): 0.147466
Internal energy at 0 K (Hartree): -439.084416
Internal energy at 298.15 K (Hartree): -439.075898
Enthalpy at 298.15 K (Hartree): -439.074954
Free energy at 298.15 K (Hartree): -439.118168
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1749.688364772
Atomization energy at 298.15 K (kcal/mol): -1760.3409575561
Atomization enthalpy at 298.15 K (kcal/mol): -1770.416869569
Atomization free energy at 298.15 K (kcal/mol): -1627.734500658