Molecule SMILES: CC1(CC2(O1)CCC2)C
Rotational constants A, B, C (GHz): 3.52483, 1.12275, 1.01349
Dipole moment mu (Debye): 1.3944
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1310.3889
Zero-point vibrational energy (Hartree): 0.204361
Internal energy at 0 K (Hartree): -388.28547
Internal energy at 298.15 K (Hartree): -388.276098
Enthalpy at 298.15 K (Hartree): -388.275154
Free energy at 298.15 K (Hartree): -388.319595
Heat capacity at 298.15 K (cal/mol K): 36.542
Atomization energy at 0 K (kcal/mol): -2160.446343537
Atomization energy at 298.15 K (kcal/mol): -2175.0070623731
Atomization enthalpy at 298.15 K (kcal/mol): -2188.047954411
Atomization free energy at 298.15 K (kcal/mol): -2005.8632664411