Molecule SMILES: CCC1(OC)C(C)C1O
Rotational constants A, B, C (GHz): 1.87191, 1.38399, 1.09608
Dipole moment mu (Debye): 1.0753
Isotropic polarizability alpha (Bohr^3): 82.22
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 1297.6309
Zero-point vibrational energy (Hartree): 0.202417
Internal energy at 0 K (Hartree): -425.401801
Internal energy at 298.15 K (Hartree): -425.390692
Enthalpy at 298.15 K (Hartree): -425.389748
Free energy at 298.15 K (Hartree): -425.437568
Heat capacity at 298.15 K (cal/mol K): 40.418
Atomization energy at 0 K (kcal/mol): -2096.769240253
Atomization energy at 298.15 K (kcal/mol): -2110.239348447
Atomization enthalpy at 298.15 K (kcal/mol): -2123.280240485
Atomization free energy at 298.15 K (kcal/mol): -1942.960509263