Molecule SMILES: CC1(CCCCC1)OC
Rotational constants A, B, C (GHz): 2.31715, 1.3256, 1.20864
Dipole moment mu (Debye): 0.9756
Isotropic polarizability alpha (Bohr^3): 88.31
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1247.6816
Zero-point vibrational energy (Hartree): 0.229494
Internal energy at 0 K (Hartree): -389.513664
Internal energy at 298.15 K (Hartree): -389.503881
Enthalpy at 298.15 K (Hartree): -389.502937
Free energy at 298.15 K (Hartree): -389.547975
Heat capacity at 298.15 K (cal/mol K): 38.066
Atomization energy at 0 K (kcal/mol): -2303.2975123691
Atomization energy at 298.15 K (kcal/mol): -2319.3774304941
Atomization enthalpy at 298.15 K (kcal/mol): -2333.604314542
Atomization free energy at 298.15 K (kcal/mol): -2135.460190175