Molecule SMILES: CC1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.63615, 1.75099, 1.3639
Dipole moment mu (Debye): 1.7962
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.34
Electronic spatial extent r2 (Bohr^2): 967.9527
Zero-point vibrational energy (Hartree): 0.178955
Internal energy at 0 K (Hartree): -349.013629
Internal energy at 298.15 K (Hartree): -349.006191
Enthalpy at 298.15 K (Hartree): -349.005247
Free energy at 298.15 K (Hartree): -349.045021
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1894.05434033
Atomization energy at 298.15 K (kcal/mol): -1907.1623758311
Atomization enthalpy at 298.15 K (kcal/mol): -1918.424907363
Atomization free energy at 298.15 K (kcal/mol): -1760.2543613141