Molecule SMILES: CC1(C)COC2CC2O1
Rotational constants A, B, C (GHz): 2.81517, 1.47931, 1.32777
Dipole moment mu (Debye): 0.4652
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1082.6744
Zero-point vibrational energy (Hartree): 0.181707
Internal energy at 0 K (Hartree): -424.208048
Internal energy at 298.15 K (Hartree): -424.199346
Enthalpy at 298.15 K (Hartree): -424.198402
Free energy at 298.15 K (Hartree): -424.240689
Heat capacity at 298.15 K (cal/mol K): 34.545
Atomization energy at 0 K (kcal/mol): -1975.5301088901
Atomization energy at 298.15 K (kcal/mol): -1988.733525759
Atomization enthalpy at 298.15 K (kcal/mol): -2000.588425787
Atomization free energy at 298.15 K (kcal/mol): -1833.130746538