Molecule SMILES: CC1C2C=C(CN12)C=O
Rotational constants A, B, C (GHz): 3.35652, 1.15903, 1.10953
Dipole moment mu (Debye): 3.3858
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1165.597
Zero-point vibrational energy (Hartree): 0.147858
Internal energy at 0 K (Hartree): -401.944067
Internal energy at 298.15 K (Hartree): -401.936016
Enthalpy at 298.15 K (Hartree): -401.935072
Free energy at 298.15 K (Hartree): -401.976702
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1798.2939568941
Atomization energy at 298.15 K (kcal/mol): -1809.2402238901
Atomization enthalpy at 298.15 K (kcal/mol): -1819.316135903
Atomization free energy at 298.15 K (kcal/mol): -1675.8951888991