Molecule SMILES: CC1(C)CCC1C1CO1
Rotational constants A, B, C (GHz): 2.75091, 1.2017, 1.09354
Dipole moment mu (Debye): 1.5996
Isotropic polarizability alpha (Bohr^3): 85.37
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3428
Electronic spatial extent r2 (Bohr^2): 1263.6761
Zero-point vibrational energy (Hartree): 0.204696
Internal energy at 0 K (Hartree): -388.266289
Internal energy at 298.15 K (Hartree): -388.256773
Enthalpy at 298.15 K (Hartree): -388.255829
Free energy at 298.15 K (Hartree): -388.300301
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -2148.410093408
Atomization energy at 298.15 K (kcal/mol): -2162.8804509481
Atomization enthalpy at 298.15 K (kcal/mol): -2175.921342986
Atomization free energy at 298.15 K (kcal/mol): -1993.7561077951