Molecule SMILES: CC1COCC2(O)CC12
Rotational constants A, B, C (GHz): 2.49045, 1.51099, 1.10115
Dipole moment mu (Debye): 1.8845
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1164.8388
Zero-point vibrational energy (Hartree): 0.18295
Internal energy at 0 K (Hartree): -424.214647
Internal energy at 298.15 K (Hartree): -424.205963
Enthalpy at 298.15 K (Hartree): -424.205019
Free energy at 298.15 K (Hartree): -424.247435
Heat capacity at 298.15 K (cal/mol K): 34.348
Atomization energy at 0 K (kcal/mol): -1979.6710407811
Atomization energy at 298.15 K (kcal/mol): -1992.885752812
Atomization enthalpy at 298.15 K (kcal/mol): -2004.74065284
Atomization free energy at 298.15 K (kcal/mol): -1837.363922252