Molecule SMILES: CCCC1(CCC1)CO
Rotational constants A, B, C (GHz): 2.15076, 1.09028, 0.8618
Dipole moment mu (Debye): 1.3389
Isotropic polarizability alpha (Bohr^3): 88.97
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1511.3668
Zero-point vibrational energy (Hartree): 0.228041
Internal energy at 0 K (Hartree): -389.483568
Internal energy at 298.15 K (Hartree): -389.472887
Enthalpy at 298.15 K (Hartree): -389.471943
Free energy at 298.15 K (Hartree): -389.519618
Heat capacity at 298.15 K (cal/mol K): 39.577
Atomization energy at 0 K (kcal/mol): -2284.412001505
Atomization energy at 298.15 K (kcal/mol): -2299.9284165481
Atomization enthalpy at 298.15 K (kcal/mol): -2314.155300596
Atomization free energy at 298.15 K (kcal/mol): -2117.665917462