Molecule SMILES: COC1C(O)C2CCC12
Rotational constants A, B, C (GHz): 2.70664, 1.42477, 1.1956
Dipole moment mu (Debye): 1.5707
Isotropic polarizability alpha (Bohr^3): 77.92
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.3055
Electronic spatial extent r2 (Bohr^2): 1140.4037
Zero-point vibrational energy (Hartree): 0.182994
Internal energy at 0 K (Hartree): -424.184779
Internal energy at 298.15 K (Hartree): -424.176
Enthalpy at 298.15 K (Hartree): -424.175055
Free energy at 298.15 K (Hartree): -424.218641
Heat capacity at 298.15 K (cal/mol K): 33.49
Atomization energy at 0 K (kcal/mol): -1960.928601969
Atomization energy at 298.15 K (kcal/mol): -1974.083700645
Atomization enthalpy at 298.15 K (kcal/mol): -1985.937973164
Atomization free energy at 298.15 K (kcal/mol): -1819.295428106