Molecule SMILES: CC1CCCC2OC2C1
Rotational constants A, B, C (GHz): 2.49211, 1.38257, 0.97527
Dipole moment mu (Debye): 2.0411
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1279.6404
Zero-point vibrational energy (Hartree): 0.207703
Internal energy at 0 K (Hartree): -388.2953
Internal energy at 298.15 K (Hartree): -388.286752
Enthalpy at 298.15 K (Hartree): -388.285808
Free energy at 298.15 K (Hartree): -388.328034
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -2166.6147570071
Atomization energy at 298.15 K (kcal/mol): -2181.6925432591
Atomization enthalpy at 298.15 K (kcal/mol): -2194.733435297
Atomization free energy at 298.15 K (kcal/mol): -2011.1588148921