Molecule SMILES: O=CC12CC1CN=CO2
Rotational constants A, B, C (GHz): 3.09918, 1.46641, 1.18664
Dipole moment mu (Debye): 3.2786
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2297
Electronic spatial extent r2 (Bohr^2): 1037.916
Zero-point vibrational energy (Hartree): 0.124762
Internal energy at 0 K (Hartree): -437.887947
Internal energy at 298.15 K (Hartree): -437.880403
Enthalpy at 298.15 K (Hartree): -437.879459
Free energy at 298.15 K (Hartree): -437.920316
Heat capacity at 298.15 K (cal/mol K): 28.304
Atomization energy at 0 K (kcal/mol): -1626.7449189651
Atomization energy at 298.15 K (kcal/mol): -1636.231600027
Atomization enthalpy at 298.15 K (kcal/mol): -1645.12152003
Atomization free energy at 298.15 K (kcal/mol): -1517.294171676