Molecule SMILES: CCC1(O)CC2C(C)C12
Rotational constants A, B, C (GHz): 2.28762, 1.45014, 1.12028
Dipole moment mu (Debye): 1.152
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1223.5653
Zero-point vibrational energy (Hartree): 0.204646
Internal energy at 0 K (Hartree): -388.264459
Internal energy at 298.15 K (Hartree): -388.254819
Enthalpy at 298.15 K (Hartree): -388.253875
Free energy at 298.15 K (Hartree): -388.298274
Heat capacity at 298.15 K (cal/mol K): 37.701
Atomization energy at 0 K (kcal/mol): -2147.261751938
Atomization energy at 298.15 K (kcal/mol): -2161.654298362
Atomization enthalpy at 298.15 K (kcal/mol): -2174.6951904
Atomization free energy at 298.15 K (kcal/mol): -1992.484147052