Molecule SMILES: CCc1cc(on1)C=O
Rotational constants A, B, C (GHz): 5.28045, 0.86388, 0.78133
Dipole moment mu (Debye): 4.9398
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2718
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.191
Electronic spatial extent r2 (Bohr^2): 1441.2981
Zero-point vibrational energy (Hartree): 0.123466
Internal energy at 0 K (Hartree): -437.897008
Internal energy at 298.15 K (Hartree): -437.888536
Enthalpy at 298.15 K (Hartree): -437.887592
Free energy at 298.15 K (Hartree): -437.931094
Heat capacity at 298.15 K (cal/mol K): 29.866
Atomization energy at 0 K (kcal/mol): -1632.4307780141
Atomization energy at 298.15 K (kcal/mol): -1641.335130724
Atomization enthalpy at 298.15 K (kcal/mol): -1650.225050727
Atomization free energy at 298.15 K (kcal/mol): -1524.057463678