Molecule SMILES: Cc1c[nH]c(c1C)C=O
Rotational constants A, B, C (GHz): 3.20553, 1.21746, 0.89207
Dipole moment mu (Debye): 3.0561
Isotropic polarizability alpha (Bohr^3): 85.9
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1816
Electronic spatial extent r2 (Bohr^2): 1282.8876
Zero-point vibrational energy (Hartree): 0.147414
Internal energy at 0 K (Hartree): -402.021737
Internal energy at 298.15 K (Hartree): -402.012536
Enthalpy at 298.15 K (Hartree): -402.011592
Free energy at 298.15 K (Hartree): -402.055949
Heat capacity at 298.15 K (cal/mol K): 33.033
Atomization energy at 0 K (kcal/mol): -1847.032580924
Atomization energy at 298.15 K (kcal/mol): -1857.2572125701
Atomization enthalpy at 298.15 K (kcal/mol): -1867.333124583
Atomization free energy at 298.15 K (kcal/mol): -1725.623394622