Molecule SMILES: CC1CCC2(CC2O)C1
Rotational constants A, B, C (GHz): 3.4008, 1.00411, 0.91996
Dipole moment mu (Debye): 1.2125
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.332
Electronic spatial extent r2 (Bohr^2): 1397.4969
Zero-point vibrational energy (Hartree): 0.206072
Internal energy at 0 K (Hartree): -388.294568
Internal energy at 298.15 K (Hartree): -388.285266
Enthalpy at 298.15 K (Hartree): -388.284321
Free energy at 298.15 K (Hartree): -388.328834
Heat capacity at 298.15 K (cal/mol K): 36.303
Atomization energy at 0 K (kcal/mol): -2166.1554204191
Atomization energy at 298.15 K (kcal/mol): -2180.7600648851
Atomization enthalpy at 298.15 K (kcal/mol): -2193.800329414
Atomization free energy at 298.15 K (kcal/mol): -2011.660822092