Molecule SMILES: CC1C=CC2(CN12)C=O
Rotational constants A, B, C (GHz): 3.93429, 1.20523, 1.04581
Dipole moment mu (Debye): 3.2054
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1167.775
Zero-point vibrational energy (Hartree): 0.147118
Internal energy at 0 K (Hartree): -401.940405
Internal energy at 298.15 K (Hartree): -401.932229
Enthalpy at 298.15 K (Hartree): -401.931285
Free energy at 298.15 K (Hartree): -401.973042
Heat capacity at 298.15 K (cal/mol K): 31.26
Atomization energy at 0 K (kcal/mol): -1795.9960189361
Atomization energy at 298.15 K (kcal/mol): -1806.8638473071
Atomization enthalpy at 298.15 K (kcal/mol): -1816.93975932
Atomization free energy at 298.15 K (kcal/mol): -1673.5985059591