Molecule SMILES: CC1OC23CC12CCC3
Rotational constants A, B, C (GHz): 3.29678, 1.43222, 1.29133
Dipole moment mu (Debye): 1.7064
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1089.2518
Zero-point vibrational energy (Hartree): 0.183926
Internal energy at 0 K (Hartree): -387.057797
Internal energy at 298.15 K (Hartree): -387.049961
Enthalpy at 298.15 K (Hartree): -387.049017
Free energy at 298.15 K (Hartree): -387.089546
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -2017.922106894
Atomization energy at 298.15 K (kcal/mol): -2031.669574066
Atomization enthalpy at 298.15 K (kcal/mol): -2043.524474094
Atomization free energy at 298.15 K (kcal/mol): -1875.219030186