Molecule SMILES: CCC1(C)OCC1CO
Rotational constants A, B, C (GHz): 2.58155, 1.02789, 0.94997
Dipole moment mu (Debye): 2.3824
Isotropic polarizability alpha (Bohr^3): 81.68
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3073
Electronic spatial extent r2 (Bohr^2): 1407.8287
Zero-point vibrational energy (Hartree): 0.203643
Internal energy at 0 K (Hartree): -425.411195
Internal energy at 298.15 K (Hartree): -425.400536
Enthalpy at 298.15 K (Hartree): -425.399591
Free energy at 298.15 K (Hartree): -425.447276
Heat capacity at 298.15 K (cal/mol K): 38.73
Atomization energy at 0 K (kcal/mol): -2102.6640597991
Atomization energy at 298.15 K (kcal/mol): -2116.416547043
Atomization enthalpy at 298.15 K (kcal/mol): -2129.456811572
Atomization free energy at 298.15 K (kcal/mol): -1949.052366635