Molecule SMILES: Cn1ccc(c1)C=O
Rotational constants A, B, C (GHz): 6.79604, 1.25444, 1.06618
Dipole moment mu (Debye): 5.9095
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1060.4966
Zero-point vibrational energy (Hartree): 0.119621
Internal energy at 0 K (Hartree): -362.714456
Internal energy at 298.15 K (Hartree): -362.70691
Enthalpy at 298.15 K (Hartree): -362.705966
Free energy at 298.15 K (Hartree): -362.746985
Heat capacity at 298.15 K (cal/mol K): 26.722
Atomization energy at 0 K (kcal/mol): -1558.401658757
Atomization energy at 298.15 K (kcal/mol): -1566.998532057
Atomization enthalpy at 298.15 K (kcal/mol): -1575.296083564
Atomization free energy at 298.15 K (kcal/mol): -1458.434454985