Molecule SMILES: CC12CCC3OCC1C23
Rotational constants A, B, C (GHz): 2.77502, 1.75704, 1.40271
Dipole moment mu (Debye): 1.6647
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3206
Electronic spatial extent r2 (Bohr^2): 1014.0285
Zero-point vibrational energy (Hartree): 0.185398
Internal energy at 0 K (Hartree): -387.101867
Internal energy at 298.15 K (Hartree): -387.094362
Enthalpy at 298.15 K (Hartree): -387.093418
Free energy at 298.15 K (Hartree): -387.133477
Heat capacity at 298.15 K (cal/mol K): 30.698
Atomization energy at 0 K (kcal/mol): -2045.5764285241
Atomization energy at 298.15 K (kcal/mol): -2059.5316011751
Atomization enthalpy at 298.15 K (kcal/mol): -2071.386501203
Atomization free energy at 298.15 K (kcal/mol): -1902.7861280651