Molecule SMILES: CC12CC1CN=CO2
Rotational constants A, B, C (GHz): 3.57036, 2.1302, 1.63994
Dipole moment mu (Debye): 2.1878
Isotropic polarizability alpha (Bohr^3): 68.4
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 830.2312
Zero-point vibrational energy (Hartree): 0.143382
Internal energy at 0 K (Hartree): -363.866588
Internal energy at 298.15 K (Hartree): -363.8595
Enthalpy at 298.15 K (Hartree): -363.858556
Free energy at 298.15 K (Hartree): -363.897662
Heat capacity at 298.15 K (cal/mol K): 27.417
Atomization energy at 0 K (kcal/mol): -1653.523238031
Atomization energy at 298.15 K (kcal/mol): -1664.1846159411
Atomization enthalpy at 298.15 K (kcal/mol): -1673.668159458
Atomization free energy at 298.15 K (kcal/mol): -1539.2720468921