Molecule SMILES: O=CC1CC2(CC2)O1
Rotational constants A, B, C (GHz): 6.47597, 1.15653, 1.13515
Dipole moment mu (Debye): 2.8661
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): -0.0347
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1064.8571
Zero-point vibrational energy (Hartree): 0.128561
Internal energy at 0 K (Hartree): -383.709852
Internal energy at 298.15 K (Hartree): -383.702173
Enthalpy at 298.15 K (Hartree): -383.701228
Free energy at 298.15 K (Hartree): -383.742753
Heat capacity at 298.15 K (cal/mol K): 27.884
Atomization energy at 0 K (kcal/mol): -1567.4409259021
Atomization energy at 298.15 K (kcal/mol): -1576.842893249
Atomization enthalpy at 298.15 K (kcal/mol): -1585.732813252
Atomization free energy at 298.15 K (kcal/mol): -1461.0737578391