Molecule SMILES: C1CC2(C1)CCCO2
Rotational constants A, B, C (GHz): 4.29205, 1.60361, 1.49009
Dipole moment mu (Debye): 1.4086
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): 0.0813
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 946.8603
Zero-point vibrational energy (Hartree): 0.17896
Internal energy at 0 K (Hartree): -349.008299
Internal energy at 298.15 K (Hartree): -349.000923
Enthalpy at 298.15 K (Hartree): -348.999979
Free energy at 298.15 K (Hartree): -349.040127
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1890.7097173601
Atomization energy at 298.15 K (kcal/mol): -1903.8566584191
Atomization enthalpy at 298.15 K (kcal/mol): -1915.119189951
Atomization free energy at 298.15 K (kcal/mol): -1757.183332268