Molecule SMILES: COC1(CC1)C2(CC2)O
Rotational constants A, B, C (GHz): 2.16705, 1.54695, 1.26661
Dipole moment mu (Debye): 1.4306
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0705
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1134.3403
Zero-point vibrational energy (Hartree): 0.179447
Internal energy at 0 K (Hartree): -424.176566
Internal energy at 298.15 K (Hartree): -424.166624
Enthalpy at 298.15 K (Hartree): -424.16568
Free energy at 298.15 K (Hartree): -424.211522
Heat capacity at 298.15 K (cal/mol K): 37.249
Atomization energy at 0 K (kcal/mol): -1955.7748705521
Atomization energy at 298.15 K (kcal/mol): -1968.200176261
Atomization enthalpy at 298.15 K (kcal/mol): -1980.055076289
Atomization free energy at 298.15 K (kcal/mol): -1814.828191535