Molecule SMILES: CCCCC1CC1CO
Rotational constants A, B, C (GHz): 4.44496, 0.53447, 0.50846
Dipole moment mu (Debye): 1.3964
Isotropic polarizability alpha (Bohr^3): 90.88
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 2268.9842
Zero-point vibrational energy (Hartree): 0.227417
Internal energy at 0 K (Hartree): -389.479674
Internal energy at 298.15 K (Hartree): -389.468408
Enthalpy at 298.15 K (Hartree): -389.467464
Free energy at 298.15 K (Hartree): -389.517448
Heat capacity at 298.15 K (cal/mol K): 40.23
Atomization energy at 0 K (kcal/mol): -2281.9684814591
Atomization energy at 298.15 K (kcal/mol): -2297.1178037371
Atomization enthalpy at 298.15 K (kcal/mol): -2311.344687785
Atomization free energy at 298.15 K (kcal/mol): -2116.3042229321