Molecule SMILES: OC1CC2(C1)C1COC21
Rotational constants A, B, C (GHz): 4.56774, 0.99846, 0.95662
Dipole moment mu (Debye): 1.2467
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1266.7072
Zero-point vibrational energy (Hartree): 0.159102
Internal energy at 0 K (Hartree): -422.95777
Internal energy at 298.15 K (Hartree): -422.949768
Enthalpy at 298.15 K (Hartree): -422.948823
Free energy at 298.15 K (Hartree): -422.990475
Heat capacity at 298.15 K (cal/mol K): 31.322
Atomization energy at 0 K (kcal/mol): -1818.8210313021
Atomization energy at 298.15 K (kcal/mol): -1830.6865989831
Atomization enthalpy at 298.15 K (kcal/mol): -1841.354879492
Atomization free energy at 298.15 K (kcal/mol): -1689.832791298