Molecule SMILES: O=CCCCC1CCO1
Rotational constants A, B, C (GHz): 6.1213, 0.54272, 0.52063
Dipole moment mu (Debye): 3.738
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2271
Electronic spatial extent r2 (Bohr^2): 2083.8268
Zero-point vibrational energy (Hartree): 0.180888
Internal energy at 0 K (Hartree): -424.219873
Internal energy at 298.15 K (Hartree): -424.209931
Enthalpy at 298.15 K (Hartree): -424.208986
Free energy at 298.15 K (Hartree): -424.256896
Heat capacity at 298.15 K (cal/mol K): 34.253
Atomization energy at 0 K (kcal/mol): -1982.9504028151
Atomization energy at 298.15 K (kcal/mol): -1995.375708524
Atomization enthalpy at 298.15 K (kcal/mol): -2007.229981043
Atomization free energy at 298.15 K (kcal/mol): -1843.3007849011