Molecule SMILES: CC12CCC1(C)OC2
Rotational constants A, B, C (GHz): 2.51897, 2.10136, 2.00763
Dipole moment mu (Debye): 1.7137
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 872.3359
Zero-point vibrational energy (Hartree): 0.175943
Internal energy at 0 K (Hartree): -348.987352
Internal energy at 298.15 K (Hartree): -348.979044
Enthalpy at 298.15 K (Hartree): -348.9781
Free energy at 298.15 K (Hartree): -349.019708
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1877.565286337
Atomization energy at 298.15 K (kcal/mol): -1890.1273890081
Atomization enthalpy at 298.15 K (kcal/mol): -1901.38992054
Atomization free energy at 298.15 K (kcal/mol): -1744.370225997