Molecule SMILES: CC1C2CC=CN2C1=O
Rotational constants A, B, C (GHz): 2.5553, 1.74044, 1.23736
Dipole moment mu (Debye): 3.3636
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1039.2593
Zero-point vibrational energy (Hartree): 0.14908
Internal energy at 0 K (Hartree): -401.974415
Internal energy at 298.15 K (Hartree): -401.966597
Enthalpy at 298.15 K (Hartree): -401.965652
Free energy at 298.15 K (Hartree): -402.006969
Heat capacity at 298.15 K (cal/mol K): 29.822
Atomization energy at 0 K (kcal/mol): -1817.3376000261
Atomization energy at 298.15 K (kcal/mol): -1828.4300766191
Atomization enthalpy at 298.15 K (kcal/mol): -1838.505361123
Atomization free energy at 298.15 K (kcal/mol): -1694.8880038021