Molecule SMILES: CC1CCCC2OC12
Rotational constants A, B, C (GHz): 3.09484, 2.07809, 1.43911
Dipole moment mu (Debye): 1.7369
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 932.1291
Zero-point vibrational energy (Hartree): 0.179064
Internal energy at 0 K (Hartree): -349.013386
Internal energy at 298.15 K (Hartree): -349.005926
Enthalpy at 298.15 K (Hartree): -349.004982
Free energy at 298.15 K (Hartree): -349.044792
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1893.9018556431
Atomization energy at 298.15 K (kcal/mol): -1906.9960859461
Atomization enthalpy at 298.15 K (kcal/mol): -1918.258617478
Atomization free energy at 298.15 K (kcal/mol): -1760.110661753