Molecule SMILES: C1CC2C3CCOC23C1
Rotational constants A, B, C (GHz): 3.52263, 1.42844, 1.22804
Dipole moment mu (Debye): 1.1409
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.09
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1094.0699
Zero-point vibrational energy (Hartree): 0.186351
Internal energy at 0 K (Hartree): -387.100392
Internal energy at 298.15 K (Hartree): -387.093145
Enthalpy at 298.15 K (Hartree): -387.092201
Free energy at 298.15 K (Hartree): -387.131689
Heat capacity at 298.15 K (cal/mol K): 30.019
Atomization energy at 0 K (kcal/mol): -2044.6508527491
Atomization energy at 298.15 K (kcal/mol): -2058.7679227221
Atomization enthalpy at 298.15 K (kcal/mol): -2070.62282275
Atomization free energy at 298.15 K (kcal/mol): -1901.6641419731