Molecule SMILES: OC1CC2CCCC12O
Rotational constants A, B, C (GHz): 2.12731, 1.57815, 1.44217
Dipole moment mu (Debye): 1.5239
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1069.367
Zero-point vibrational energy (Hartree): 0.18339
Internal energy at 0 K (Hartree): -424.229789
Internal energy at 298.15 K (Hartree): -424.221215
Enthalpy at 298.15 K (Hartree): -424.220271
Free energy at 298.15 K (Hartree): -424.262632
Heat capacity at 298.15 K (cal/mol K): 34.25
Atomization energy at 0 K (kcal/mol): -1989.1727820591
Atomization energy at 298.15 K (kcal/mol): -2002.4565200801
Atomization enthalpy at 298.15 K (kcal/mol): -2014.311420108
Atomization free energy at 298.15 K (kcal/mol): -1846.900176525