Molecule SMILES: CC1(CCC(=O)CC1)C
Rotational constants A, B, C (GHz): 2.94478, 1.15442, 1.05621
Dipole moment mu (Debye): 3.0475
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1273.385
Zero-point vibrational energy (Hartree): 0.205904
Internal energy at 0 K (Hartree): -388.341759
Internal energy at 298.15 K (Hartree): -388.332475
Enthalpy at 298.15 K (Hartree): -388.331531
Free energy at 298.15 K (Hartree): -388.375285
Heat capacity at 298.15 K (cal/mol K): 36.573
Atomization energy at 0 K (kcal/mol): -2195.7681976381
Atomization energy at 298.15 K (kcal/mol): -2210.3841372661
Atomization enthalpy at 298.15 K (kcal/mol): -2223.425029304
Atomization free energy at 298.15 K (kcal/mol): -2040.8092426511