Molecule SMILES: CCCC1CCC1O
Rotational constants A, B, C (GHz): 3.52375, 1.1157, 0.94668
Dipole moment mu (Debye): 1.4616
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3274
Electronic spatial extent r2 (Bohr^2): 1320.0571
Zero-point vibrational energy (Hartree): 0.200083
Internal energy at 0 K (Hartree): -350.20008
Internal energy at 298.15 K (Hartree): -350.190901
Enthalpy at 298.15 K (Hartree): -350.189957
Free energy at 298.15 K (Hartree): -350.23401
Heat capacity at 298.15 K (cal/mol K): 34.236
Atomization energy at 0 K (kcal/mol): -2010.7114009751
Atomization energy at 298.15 K (kcal/mol): -2024.5040487951
Atomization enthalpy at 298.15 K (kcal/mol): -2036.952572337
Atomization free energy at 298.15 K (kcal/mol): -1865.1330780291