Molecule SMILES: CC1OCC1(C)C
Rotational constants A, B, C (GHz): 3.31609, 2.42682, 2.04733
Dipole moment mu (Debye): 1.7442
Isotropic polarizability alpha (Bohr^3): 67.01
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 773.9021
Zero-point vibrational energy (Hartree): 0.170167
Internal energy at 0 K (Hartree): -310.913156
Internal energy at 298.15 K (Hartree): -310.905055
Enthalpy at 298.15 K (Hartree): -310.904111
Free energy at 298.15 K (Hartree): -310.944991
Heat capacity at 298.15 K (cal/mol K): 30.107
Atomization energy at 0 K (kcal/mol): -1734.854679521
Atomization energy at 298.15 K (kcal/mol): -1746.657496302
Atomization enthalpy at 298.15 K (kcal/mol): -1757.327659338
Atomization free energy at 298.15 K (kcal/mol): -1610.459805397