Molecule SMILES: C1CC1CC(=O)C2CC2
Rotational constants A, B, C (GHz): 4.97235, 0.74822, 0.7259
Dipole moment mu (Debye): 2.4246
Isotropic polarizability alpha (Bohr^3): 84.34
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2326
Electronic spatial extent r2 (Bohr^2): 1653.7813
Zero-point vibrational energy (Hartree): 0.181699
Internal energy at 0 K (Hartree): -387.087743
Internal energy at 298.15 K (Hartree): -387.078387
Enthalpy at 298.15 K (Hartree): -387.077442
Free energy at 298.15 K (Hartree): -387.123307
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -2036.713491408
Atomization energy at 298.15 K (kcal/mol): -2049.5071449
Atomization enthalpy at 298.15 K (kcal/mol): -2061.361417419
Atomization free energy at 298.15 K (kcal/mol): -1896.404361535