Molecule SMILES: C1CC11C=CCC2OC12
Rotational constants A, B, C (GHz): 2.95081, 1.58784, 1.22124
Dipole moment mu (Debye): 1.7555
Isotropic polarizability alpha (Bohr^3): 82.1
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0249
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1063.4739
Zero-point vibrational energy (Hartree): 0.16085
Internal energy at 0 K (Hartree): -385.876377
Internal energy at 298.15 K (Hartree): -385.86896
Enthalpy at 298.15 K (Hartree): -385.868016
Free energy at 298.15 K (Hartree): -385.908113
Heat capacity at 298.15 K (cal/mol K): 30.084
Atomization energy at 0 K (kcal/mol): -1904.4220440281
Atomization energy at 298.15 K (kcal/mol): -1916.6553319831
Atomization enthalpy at 298.15 K (kcal/mol): -1927.324240001
Atomization free energy at 298.15 K (kcal/mol): -1775.0817714751