Molecule SMILES: CCc1cc(no1)C=O
Rotational constants A, B, C (GHz): 5.92179, 0.83734, 0.77538
Dipole moment mu (Debye): 5.4743
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0707
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1454.1814
Zero-point vibrational energy (Hartree): 0.123292
Internal energy at 0 K (Hartree): -437.895009
Internal energy at 298.15 K (Hartree): -437.88644
Enthalpy at 298.15 K (Hartree): -437.885496
Free energy at 298.15 K (Hartree): -437.929311
Heat capacity at 298.15 K (cal/mol K): 29.981
Atomization energy at 0 K (kcal/mol): -1631.1763875231
Atomization energy at 298.15 K (kcal/mol): -1640.0198718601
Atomization enthalpy at 298.15 K (kcal/mol): -1648.909791863
Atomization free energy at 298.15 K (kcal/mol): -1522.9386151311