Molecule SMILES: Cn1ccc(n1)C=O
Rotational constants A, B, C (GHz): 5.11673, 1.45851, 1.14327
Dipole moment mu (Debye): 5.5106
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 989.7454
Zero-point vibrational energy (Hartree): 0.107951
Internal energy at 0 K (Hartree): -378.752279
Internal energy at 298.15 K (Hartree): -378.744929
Enthalpy at 298.15 K (Hartree): -378.743984
Free energy at 298.15 K (Hartree): -378.784751
Heat capacity at 298.15 K (cal/mol K): 25.517
Atomization energy at 0 K (kcal/mol): -1433.53176032
Atomization energy at 298.15 K (kcal/mol): -1441.3624451311
Atomization enthalpy at 298.15 K (kcal/mol): -1449.066373124
Atomization free energy at 298.15 K (kcal/mol): -1339.9061625021