Molecule SMILES: CC1=CC2(CN2C1)C=O
Rotational constants A, B, C (GHz): 2.99258, 1.29145, 1.01629
Dipole moment mu (Debye): 3.3149
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1198.764
Zero-point vibrational energy (Hartree): 0.146873
Internal energy at 0 K (Hartree): -401.946082
Internal energy at 298.15 K (Hartree): -401.937755
Enthalpy at 298.15 K (Hartree): -401.936811
Free energy at 298.15 K (Hartree): -401.978983
Heat capacity at 298.15 K (cal/mol K): 31.462
Atomization energy at 0 K (kcal/mol): -1799.558387529
Atomization energy at 298.15 K (kcal/mol): -1810.331462041
Atomization enthalpy at 298.15 K (kcal/mol): -1820.407374054
Atomization free energy at 298.15 K (kcal/mol): -1677.3265369281