Molecule SMILES: OC1CC2CC2C(=O)C1
Rotational constants A, B, C (GHz): 2.3142, 1.57022, 1.04822
Dipole moment mu (Debye): 2.0058
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1148.3763
Zero-point vibrational energy (Hartree): 0.160526
Internal energy at 0 K (Hartree): -423.046657
Internal energy at 298.15 K (Hartree): -423.038556
Enthalpy at 298.15 K (Hartree): -423.037611
Free energy at 298.15 K (Hartree): -423.079272
Heat capacity at 298.15 K (cal/mol K): 31.787
Atomization energy at 0 K (kcal/mol): -1874.5984237851
Atomization energy at 298.15 K (kcal/mol): -1886.4018680751
Atomization enthalpy at 298.15 K (kcal/mol): -1897.070148584
Atomization free energy at 298.15 K (kcal/mol): -1745.553707971