Molecule SMILES: CC(=O)C1CC2CC2C1
Rotational constants A, B, C (GHz): 3.00432, 1.26628, 1.17537
Dipole moment mu (Debye): 2.6439
Isotropic polarizability alpha (Bohr^3): 81.41
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1173.2819
Zero-point vibrational energy (Hartree): 0.183273
Internal energy at 0 K (Hartree): -387.115729
Internal energy at 298.15 K (Hartree): -387.107045
Enthalpy at 298.15 K (Hartree): -387.106101
Free energy at 298.15 K (Hartree): -387.14947
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -2054.274958282
Atomization energy at 298.15 K (kcal/mol): -2067.4902978221
Atomization enthalpy at 298.15 K (kcal/mol): -2079.34519785
Atomization free energy at 298.15 K (kcal/mol): -1912.821879502