Molecule SMILES: CC1C(=O)C=CC11CN1
Rotational constants A, B, C (GHz): 2.87092, 1.49692, 1.09511
Dipole moment mu (Debye): 2.5395
Isotropic polarizability alpha (Bohr^3): 79.36
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0495
HOMO-LUMO gap (Hartree): 0.1904
Electronic spatial extent r2 (Bohr^2): 1105.2727
Zero-point vibrational energy (Hartree): 0.148329
Internal energy at 0 K (Hartree): -401.959833
Internal energy at 298.15 K (Hartree): -401.951753
Enthalpy at 298.15 K (Hartree): -401.950809
Free energy at 298.15 K (Hartree): -401.99253
Heat capacity at 298.15 K (cal/mol K): 31.149
Atomization energy at 0 K (kcal/mol): -1808.1872637881
Atomization energy at 298.15 K (kcal/mol): -1819.115333023
Atomization enthalpy at 298.15 K (kcal/mol): -1829.191245036
Atomization free energy at 298.15 K (kcal/mol): -1685.827401351