Molecule SMILES: CC1CCCC2OC12C
Rotational constants A, B, C (GHz): 2.18079, 1.71699, 1.16686
Dipole moment mu (Debye): 1.6995
Isotropic polarizability alpha (Bohr^3): 84.74
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 1170.9592
Zero-point vibrational energy (Hartree): 0.20658
Internal energy at 0 K (Hartree): -388.30831
Internal energy at 298.15 K (Hartree): -388.299317
Enthalpy at 298.15 K (Hartree): -388.298373
Free energy at 298.15 K (Hartree): -388.34142
Heat capacity at 298.15 K (cal/mol K): 35.55
Atomization energy at 0 K (kcal/mol): -2174.7786490971
Atomization energy at 298.15 K (kcal/mol): -2189.5771938441
Atomization enthalpy at 298.15 K (kcal/mol): -2202.618085882
Atomization free energy at 298.15 K (kcal/mol): -2019.5586503661