Molecule SMILES: Cc1ccc(n1C=O)C
Rotational constants A, B, C (GHz): 2.32331, 1.73332, 1.00503
Dipole moment mu (Debye): 2.2896
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2098
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.1789
Electronic spatial extent r2 (Bohr^2): 1165.3174
Zero-point vibrational energy (Hartree): 0.1477
Internal energy at 0 K (Hartree): -402.020179
Internal energy at 298.15 K (Hartree): -402.011491
Enthalpy at 298.15 K (Hartree): -402.010547
Free energy at 298.15 K (Hartree): -402.053224
Heat capacity at 298.15 K (cal/mol K): 32.395
Atomization energy at 0 K (kcal/mol): -1846.0549219021
Atomization energy at 298.15 K (kcal/mol): -1856.6014656651
Atomization enthalpy at 298.15 K (kcal/mol): -1866.677377678
Atomization free energy at 298.15 K (kcal/mol): -1723.9134325971