Molecule SMILES: CCC12CCC3C1OC23
Rotational constants A, B, C (GHz): 2.67967, 1.62573, 1.21907
Dipole moment mu (Debye): 1.9714
Isotropic polarizability alpha (Bohr^3): 81.3
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1100.7462
Zero-point vibrational energy (Hartree): 0.183642
Internal energy at 0 K (Hartree): -387.042807
Internal energy at 298.15 K (Hartree): -387.034931
Enthalpy at 298.15 K (Hartree): -387.033987
Free energy at 298.15 K (Hartree): -387.075052
Heat capacity at 298.15 K (cal/mol K): 31.661
Atomization energy at 0 K (kcal/mol): -2008.515746984
Atomization energy at 298.15 K (kcal/mol): -2022.2381137961
Atomization enthalpy at 298.15 K (kcal/mol): -2034.093013824
Atomization free energy at 298.15 K (kcal/mol): -1866.1239147401