Molecule SMILES: CC1CCCC1(O)CO
Rotational constants A, B, C (GHz): 2.30874, 1.38709, 1.13381
Dipole moment mu (Debye): 2.2892
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1214.7572
Zero-point vibrational energy (Hartree): 0.205692
Internal energy at 0 K (Hartree): -425.440744
Internal energy at 298.15 K (Hartree): -425.430751
Enthalpy at 298.15 K (Hartree): -425.429807
Free energy at 298.15 K (Hartree): -425.475862
Heat capacity at 298.15 K (cal/mol K): 37.949
Atomization energy at 0 K (kcal/mol): -2121.2063232401
Atomization energy at 298.15 K (kcal/mol): -2135.3767314781
Atomization enthalpy at 298.15 K (kcal/mol): -2148.417623516
Atomization free energy at 298.15 K (kcal/mol): -1966.9903389091