Molecule SMILES: CCC1C2CCC1C2O
Rotational constants A, B, C (GHz): 2.38839, 1.33232, 1.09413
Dipole moment mu (Debye): 1.6256
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1249.6343
Zero-point vibrational energy (Hartree): 0.207357
Internal energy at 0 K (Hartree): -388.280649
Internal energy at 298.15 K (Hartree): -388.271773
Enthalpy at 298.15 K (Hartree): -388.270829
Free energy at 298.15 K (Hartree): -388.313989
Heat capacity at 298.15 K (cal/mol K): 35.057
Atomization energy at 0 K (kcal/mol): -2157.421122648
Atomization energy at 298.15 K (kcal/mol): -2172.2930859481
Atomization enthalpy at 298.15 K (kcal/mol): -2185.333977986
Atomization free energy at 298.15 K (kcal/mol): -2002.3454509871