Molecule SMILES: CCc1cc([nH]n1)C=O
Rotational constants A, B, C (GHz): 5.31023, 0.85437, 0.78095
Dipole moment mu (Debye): 2.2352
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1937
Electronic spatial extent r2 (Bohr^2): 1458.8639
Zero-point vibrational energy (Hartree): 0.136936
Internal energy at 0 K (Hartree): -418.054027
Internal energy at 298.15 K (Hartree): -418.045436
Enthalpy at 298.15 K (Hartree): -418.044492
Free energy at 298.15 K (Hartree): -418.088511
Heat capacity at 298.15 K (cal/mol K): 30.642
Atomization energy at 0 K (kcal/mol): -1718.69067519
Atomization energy at 298.15 K (kcal/mol): -1728.408907073
Atomization enthalpy at 298.15 K (kcal/mol): -1737.891823081
Atomization free energy at 298.15 K (kcal/mol): -1603.829545303