Molecule SMILES: CCC1CC2(C)CC2O1
Rotational constants A, B, C (GHz): 3.77964, 1.01351, 0.91623
Dipole moment mu (Debye): 1.4176
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1408.9899
Zero-point vibrational energy (Hartree): 0.205375
Internal energy at 0 K (Hartree): -388.293985
Internal energy at 298.15 K (Hartree): -388.284593
Enthalpy at 298.15 K (Hartree): -388.283649
Free energy at 298.15 K (Hartree): -388.328139
Heat capacity at 298.15 K (cal/mol K): 36.076
Atomization energy at 0 K (kcal/mol): -2165.7895826721
Atomization energy at 298.15 K (kcal/mol): -2180.3377513281
Atomization enthalpy at 298.15 K (kcal/mol): -2193.378643366
Atomization free energy at 298.15 K (kcal/mol): -2011.2247033371