Molecule SMILES: CC1CCCC2(O)CC12
Rotational constants A, B, C (GHz): 2.40503, 1.47114, 1.07178
Dipole moment mu (Debye): 1.2313
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1222.7004
Zero-point vibrational energy (Hartree): 0.206872
Internal energy at 0 K (Hartree): -388.299552
Internal energy at 298.15 K (Hartree): -388.290634
Enthalpy at 298.15 K (Hartree): -388.28969
Free energy at 298.15 K (Hartree): -388.332497
Heat capacity at 298.15 K (cal/mol K): 35.944
Atomization energy at 0 K (kcal/mol): -2169.2829252751
Atomization energy at 298.15 K (kcal/mol): -2184.1285331971
Atomization enthalpy at 298.15 K (kcal/mol): -2197.169425235
Atomization free energy at 298.15 K (kcal/mol): -2013.9593875591