Molecule SMILES: CC1CC2COCC12O
Rotational constants A, B, C (GHz): 2.13603, 1.61283, 1.4639
Dipole moment mu (Debye): 1.2816
Isotropic polarizability alpha (Bohr^3): 77.21
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0685
HOMO-LUMO gap (Hartree): 0.3148
Electronic spatial extent r2 (Bohr^2): 1066.2375
Zero-point vibrational energy (Hartree): 0.182942
Internal energy at 0 K (Hartree): -424.22252
Internal energy at 298.15 K (Hartree): -424.213862
Enthalpy at 298.15 K (Hartree): -424.212917
Free energy at 298.15 K (Hartree): -424.255727
Heat capacity at 298.15 K (cal/mol K): 33.793
Atomization energy at 0 K (kcal/mol): -1984.611419138
Atomization energy at 298.15 K (kcal/mol): -1997.8424464031
Atomization enthalpy at 298.15 K (kcal/mol): -2009.696718922
Atomization free energy at 298.15 K (kcal/mol): -1842.56722688