Molecule SMILES: C1CC11CC2C3OC3C12
Rotational constants A, B, C (GHz): 3.48074, 1.50466, 1.35922
Dipole moment mu (Debye): 1.6518
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1007.6218
Zero-point vibrational energy (Hartree): 0.159692
Internal energy at 0 K (Hartree): -385.808891
Internal energy at 298.15 K (Hartree): -385.801724
Enthalpy at 298.15 K (Hartree): -385.800779
Free energy at 298.15 K (Hartree): -385.840318
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1862.0739716541
Atomization energy at 298.15 K (kcal/mol): -1874.4641368591
Atomization enthalpy at 298.15 K (kcal/mol): -1885.132417368
Atomization free energy at 298.15 K (kcal/mol): -1732.5397988201