Molecule SMILES: CCC1(C)C(C)C1O
Rotational constants A, B, C (GHz): 2.44288, 1.61764, 1.43649
Dipole moment mu (Debye): 1.2446
Isotropic polarizability alpha (Bohr^3): 78.27
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1068.1393
Zero-point vibrational energy (Hartree): 0.197945
Internal energy at 0 K (Hartree): -350.19774
Internal energy at 298.15 K (Hartree): -350.187676
Enthalpy at 298.15 K (Hartree): -350.186731
Free energy at 298.15 K (Hartree): -350.23196
Heat capacity at 298.15 K (cal/mol K): 37.091
Atomization energy at 0 K (kcal/mol): -2009.2430299151
Atomization energy at 298.15 K (kcal/mol): -2022.4803322701
Atomization enthalpy at 298.15 K (kcal/mol): -2034.928228303
Atomization free energy at 298.15 K (kcal/mol): -1863.8466845791