Molecule SMILES: CCC1=CC(=O)CCC1
Rotational constants A, B, C (GHz): 2.81719, 1.10318, 0.86688
Dipole moment mu (Debye): 4.0886
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0412
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1397.5769
Zero-point vibrational energy (Hartree): 0.183387
Internal energy at 0 K (Hartree): -387.145141
Internal energy at 298.15 K (Hartree): -387.136137
Enthalpy at 298.15 K (Hartree): -387.135192
Free energy at 298.15 K (Hartree): -387.179274
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -2072.7312529901
Atomization energy at 298.15 K (kcal/mol): -2085.7457896501
Atomization enthalpy at 298.15 K (kcal/mol): -2097.600062169
Atomization free energy at 298.15 K (kcal/mol): -1931.5241577381