Molecule SMILES: CCC12CC1(O)C1OC21
Rotational constants A, B, C (GHz): 2.44743, 1.49016, 1.19286
Dipole moment mu (Debye): 2.911
Isotropic polarizability alpha (Bohr^3): 74.85
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1123.6733
Zero-point vibrational energy (Hartree): 0.157536
Internal energy at 0 K (Hartree): -422.96427
Internal energy at 298.15 K (Hartree): -422.955537
Enthalpy at 298.15 K (Hartree): -422.954592
Free energy at 298.15 K (Hartree): -422.997651
Heat capacity at 298.15 K (cal/mol K): 33.332
Atomization energy at 0 K (kcal/mol): -1822.8998398021
Atomization energy at 298.15 K (kcal/mol): -1834.3066984041
Atomization enthalpy at 298.15 K (kcal/mol): -1844.974978913
Atomization free energy at 298.15 K (kcal/mol): -1694.3357958821