Molecule SMILES: CC1(CC1)CC2COC2
Rotational constants A, B, C (GHz): 3.44425, 0.88663, 0.84584
Dipole moment mu (Debye): 2.0007
Isotropic polarizability alpha (Bohr^3): 85.15
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1491.9516
Zero-point vibrational energy (Hartree): 0.205341
Internal energy at 0 K (Hartree): -388.257801
Internal energy at 298.15 K (Hartree): -388.248224
Enthalpy at 298.15 K (Hartree): -388.247279
Free energy at 298.15 K (Hartree): -388.293137
Heat capacity at 298.15 K (cal/mol K): 35.676
Atomization energy at 0 K (kcal/mol): -2143.083797016
Atomization energy at 298.15 K (kcal/mol): -2157.5158765071
Atomization enthalpy at 298.15 K (kcal/mol): -2170.556141036
Atomization free energy at 298.15 K (kcal/mol): -1989.2606333191