Molecule SMILES: Cc1ccc(n1C)C=O
Rotational constants A, B, C (GHz): 3.32858, 1.23602, 0.91163
Dipole moment mu (Debye): 5.1859
Isotropic polarizability alpha (Bohr^3): 86.7
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1761
Electronic spatial extent r2 (Bohr^2): 1256.075
Zero-point vibrational energy (Hartree): 0.147476
Internal energy at 0 K (Hartree): -402.007871
Internal energy at 298.15 K (Hartree): -401.998833
Enthalpy at 298.15 K (Hartree): -401.997889
Free energy at 298.15 K (Hartree): -402.041808
Heat capacity at 298.15 K (cal/mol K): 32.482
Atomization energy at 0 K (kcal/mol): -1838.3315411301
Atomization energy at 298.15 K (kcal/mol): -1848.658456743
Atomization enthalpy at 298.15 K (kcal/mol): -1858.734368756
Atomization free energy at 298.15 K (kcal/mol): -1716.749789853