Molecule SMILES: OC1CCC2(O)CC12
Rotational constants A, B, C (GHz): 3.88634, 1.6895, 1.4049
Dipole moment mu (Debye): 1.8092
Isotropic polarizability alpha (Bohr^3): 67.09
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3263
Electronic spatial extent r2 (Bohr^2): 916.4203
Zero-point vibrational energy (Hartree): 0.15436
Internal energy at 0 K (Hartree): -384.933617
Internal energy at 298.15 K (Hartree): -384.926005
Enthalpy at 298.15 K (Hartree): -384.925061
Free energy at 298.15 K (Hartree): -384.964967
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1707.5128573731
Atomization energy at 298.15 K (kcal/mol): -1718.7339733111
Atomization enthalpy at 298.15 K (kcal/mol): -1728.810512833
Atomization free energy at 298.15 K (kcal/mol): -1586.8014610791