Molecule SMILES: CC12OC1CC2(C)CO
Rotational constants A, B, C (GHz): 2.56956, 1.31043, 1.20308
Dipole moment mu (Debye): 2.8927
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1164.8956
Zero-point vibrational energy (Hartree): 0.179958
Internal energy at 0 K (Hartree): -424.193041
Internal energy at 298.15 K (Hartree): -424.183341
Enthalpy at 298.15 K (Hartree): -424.182397
Free energy at 298.15 K (Hartree): -424.226881
Heat capacity at 298.15 K (cal/mol K): 36.76
Atomization energy at 0 K (kcal/mol): -1966.1130813271
Atomization energy at 298.15 K (kcal/mol): -1978.6902442141
Atomization enthalpy at 298.15 K (kcal/mol): -1990.545144242
Atomization free energy at 298.15 K (kcal/mol): -1824.466102266