Molecule SMILES: CC1CCC2COCC12
Rotational constants A, B, C (GHz): 2.49451, 1.56169, 1.11692
Dipole moment mu (Debye): 1.6567
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1173.8291
Zero-point vibrational energy (Hartree): 0.209401
Internal energy at 0 K (Hartree): -388.317021
Internal energy at 298.15 K (Hartree): -388.30887
Enthalpy at 298.15 K (Hartree): -388.307926
Free energy at 298.15 K (Hartree): -388.349605
Heat capacity at 298.15 K (cal/mol K): 32.635
Atomization energy at 0 K (kcal/mol): -2180.2448799961
Atomization energy at 298.15 K (kcal/mol): -2195.5717873211
Atomization enthalpy at 298.15 K (kcal/mol): -2208.612679359
Atomization free energy at 298.15 K (kcal/mol): -2024.6948115311