Molecule SMILES: OC1C2CCCCOC12
Rotational constants A, B, C (GHz): 2.53703, 1.50458, 1.20497
Dipole moment mu (Debye): 2.3529
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1119.5353
Zero-point vibrational energy (Hartree): 0.184748
Internal energy at 0 K (Hartree): -424.212718
Internal energy at 298.15 K (Hartree): -424.204646
Enthalpy at 298.15 K (Hartree): -424.203702
Free energy at 298.15 K (Hartree): -424.244983
Heat capacity at 298.15 K (cal/mol K): 32.541
Atomization energy at 0 K (kcal/mol): -1978.4605759201
Atomization energy at 298.15 K (kcal/mol): -1992.0593234591
Atomization enthalpy at 298.15 K (kcal/mol): -2003.914223487
Atomization free energy at 298.15 K (kcal/mol): -1835.825270184