Molecule SMILES: Cc1cc(=O)nco1
Rotational constants A, B, C (GHz): 4.16192, 1.86149, 1.29656
Dipole moment mu (Debye): 5.5368
Isotropic polarizability alpha (Bohr^3): 62.62
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0421
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 877.5715
Zero-point vibrational energy (Hartree): 0.096237
Internal energy at 0 K (Hartree): -398.655631
Internal energy at 298.15 K (Hartree): -398.648879
Enthalpy at 298.15 K (Hartree): -398.647935
Free energy at 298.15 K (Hartree): -398.686791
Heat capacity at 298.15 K (cal/mol K): 24.515
Atomization energy at 0 K (kcal/mol): -1385.1552089831
Atomization energy at 298.15 K (kcal/mol): -1392.4725914321
Atomization enthalpy at 298.15 K (kcal/mol): -1399.584150929
Atomization free energy at 298.15 K (kcal/mol): -1297.4438834901