Molecule SMILES: CCc1c(cc[nH]1)C=O
Rotational constants A, B, C (GHz): 2.17383, 1.41872, 0.91635
Dipole moment mu (Debye): 5.6686
Isotropic polarizability alpha (Bohr^3): 83.09
HOMO energy (Hartree): -0.2197
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.1955
Electronic spatial extent r2 (Bohr^2): 1275.9654
Zero-point vibrational energy (Hartree): 0.148385
Internal energy at 0 K (Hartree): -402.011362
Internal energy at 298.15 K (Hartree): -402.002608
Enthalpy at 298.15 K (Hartree): -402.001664
Free energy at 298.15 K (Hartree): -402.045569
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -1840.5221750491
Atomization energy at 298.15 K (kcal/mol): -1851.0273032181
Atomization enthalpy at 298.15 K (kcal/mol): -1861.103215231
Atomization free energy at 298.15 K (kcal/mol): -1719.1098512021