Molecule SMILES: CC1(COCOC1)C
Rotational constants A, B, C (GHz): 3.20985, 1.80723, 1.60861
Dipole moment mu (Debye): 1.7368
Isotropic polarizability alpha (Bohr^3): 70.16
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3318
Electronic spatial extent r2 (Bohr^2): 916.928
Zero-point vibrational energy (Hartree): 0.177818
Internal energy at 0 K (Hartree): -386.15043
Internal energy at 298.15 K (Hartree): -386.142459
Enthalpy at 298.15 K (Hartree): -386.141515
Free energy at 298.15 K (Hartree): -386.182035
Heat capacity at 298.15 K (cal/mol K): 31.1
Atomization energy at 0 K (kcal/mol): -1843.222346276
Atomization energy at 298.15 K (kcal/mol): -1855.995291971
Atomization enthalpy at 298.15 K (kcal/mol): -1867.2578235031
Atomization free energy at 298.15 K (kcal/mol): -1709.300003005