Molecule SMILES: CC(C)CCC1CC1O
Rotational constants A, B, C (GHz): 3.51144, 0.66131, 0.60761
Dipole moment mu (Debye): 1.2782
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.3331
Electronic spatial extent r2 (Bohr^2): 1952.8587
Zero-point vibrational energy (Hartree): 0.226849
Internal energy at 0 K (Hartree): -389.482993
Internal energy at 298.15 K (Hartree): -389.471906
Enthalpy at 298.15 K (Hartree): -389.470962
Free energy at 298.15 K (Hartree): -389.52017
Heat capacity at 298.15 K (cal/mol K): 40.818
Atomization energy at 0 K (kcal/mol): -2284.0511838301
Atomization energy at 298.15 K (kcal/mol): -2299.3128302191
Atomization enthalpy at 298.15 K (kcal/mol): -2313.539714267
Atomization free energy at 298.15 K (kcal/mol): -2118.0123024301