Molecule SMILES: COC12CCC1(C)CC2
Rotational constants A, B, C (GHz): 2.34077, 1.37473, 1.36095
Dipole moment mu (Debye): 0.8805
Isotropic polarizability alpha (Bohr^3): 85.44
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1168.8147
Zero-point vibrational energy (Hartree): 0.204464
Internal energy at 0 K (Hartree): -388.265998
Internal energy at 298.15 K (Hartree): -388.256288
Enthalpy at 298.15 K (Hartree): -388.255343
Free energy at 298.15 K (Hartree): -388.301904
Heat capacity at 298.15 K (cal/mol K): 36.516
Atomization energy at 0 K (kcal/mol): -2148.2274882891
Atomization energy at 298.15 K (kcal/mol): -2162.576109083
Atomization enthalpy at 298.15 K (kcal/mol): -2175.616373612
Atomization free energy at 298.15 K (kcal/mol): -1994.762004722