Molecule SMILES: CCCC1OC1C1CC1
Rotational constants A, B, C (GHz): 3.76351, 0.70541, 0.65169
Dipole moment mu (Debye): 1.7233
Isotropic polarizability alpha (Bohr^3): 87.86
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3407
Electronic spatial extent r2 (Bohr^2): 1847.0035
Zero-point vibrational energy (Hartree): 0.204631
Internal energy at 0 K (Hartree): -388.264759
Internal energy at 298.15 K (Hartree): -388.254739
Enthalpy at 298.15 K (Hartree): -388.253795
Free energy at 298.15 K (Hartree): -388.300839
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -2147.4500046381
Atomization energy at 298.15 K (kcal/mol): -2161.604097642
Atomization enthalpy at 298.15 K (kcal/mol): -2174.64498968
Atomization free energy at 298.15 K (kcal/mol): -1994.093707637