Molecule SMILES: CC1CC(C1)C1(O)CC1
Rotational constants A, B, C (GHz): 3.6332, 0.9344, 0.91016
Dipole moment mu (Debye): 1.2722
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1440.3773
Zero-point vibrational energy (Hartree): 0.204208
Internal energy at 0 K (Hartree): -388.266771
Internal energy at 298.15 K (Hartree): -388.256829
Enthalpy at 298.15 K (Hartree): -388.255884
Free energy at 298.15 K (Hartree): -388.30201
Heat capacity at 298.15 K (cal/mol K): 37.516
Atomization energy at 0 K (kcal/mol): -2148.7125527461
Atomization energy at 298.15 K (kcal/mol): -2162.9155914521
Atomization enthalpy at 298.15 K (kcal/mol): -2175.955855981
Atomization free energy at 298.15 K (kcal/mol): -1994.8285206761