Molecule SMILES: CCC1(C)COC1CO
Rotational constants A, B, C (GHz): 2.64174, 1.04198, 0.93554
Dipole moment mu (Debye): 2.7647
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1404.0273
Zero-point vibrational energy (Hartree): 0.204418
Internal energy at 0 K (Hartree): -425.409312
Internal energy at 298.15 K (Hartree): -425.398997
Enthalpy at 298.15 K (Hartree): -425.398053
Free energy at 298.15 K (Hartree): -425.444754
Heat capacity at 298.15 K (cal/mol K): 38.117
Atomization energy at 0 K (kcal/mol): -2101.4824603521
Atomization energy at 298.15 K (kcal/mol): -2115.4508106921
Atomization enthalpy at 298.15 K (kcal/mol): -2128.49170273
Atomization free energy at 298.15 K (kcal/mol): -1947.469788937