Molecule SMILES: CC1CC2COCC12C
Rotational constants A, B, C (GHz): 2.01983, 1.65965, 1.49085
Dipole moment mu (Debye): 1.4867
Isotropic polarizability alpha (Bohr^3): 84.33
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1099.2213
Zero-point vibrational energy (Hartree): 0.206883
Internal energy at 0 K (Hartree): -388.296872
Internal energy at 298.15 K (Hartree): -388.288119
Enthalpy at 298.15 K (Hartree): -388.287175
Free energy at 298.15 K (Hartree): -388.329928
Heat capacity at 298.15 K (cal/mol K): 34.694
Atomization energy at 0 K (kcal/mol): -2167.6012011551
Atomization energy at 298.15 K (kcal/mol): -2182.5503480621
Atomization enthalpy at 298.15 K (kcal/mol): -2195.5912401
Atomization free energy at 298.15 K (kcal/mol): -2012.3473169381