Molecule SMILES: CCc1c[nH]ccc1=O
Rotational constants A, B, C (GHz): 2.81626, 1.40878, 1.0099
Dipole moment mu (Debye): 6.1054
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0098
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1186.5701
Zero-point vibrational energy (Hartree): 0.149786
Internal energy at 0 K (Hartree): -402.017869
Internal energy at 298.15 K (Hartree): -402.009605
Enthalpy at 298.15 K (Hartree): -402.008661
Free energy at 298.15 K (Hartree): -402.050769
Heat capacity at 298.15 K (cal/mol K): 31.495
Atomization energy at 0 K (kcal/mol): -1844.6053761121
Atomization energy at 298.15 K (kcal/mol): -1855.4179836911
Atomization enthalpy at 298.15 K (kcal/mol): -1865.493895704
Atomization free energy at 298.15 K (kcal/mol): -1722.372898002