Molecule SMILES: CCC1(C)CCOCO1
Rotational constants A, B, C (GHz): 2.93825, 1.18729, 1.08747
Dipole moment mu (Debye): 1.7964
Isotropic polarizability alpha (Bohr^3): 81.14
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0766
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1261.3163
Zero-point vibrational energy (Hartree): 0.206175
Internal energy at 0 K (Hartree): -425.439857
Internal energy at 298.15 K (Hartree): -425.430568
Enthalpy at 298.15 K (Hartree): -425.429624
Free energy at 298.15 K (Hartree): -425.473323
Heat capacity at 298.15 K (cal/mol K): 36.248
Atomization energy at 0 K (kcal/mol): -2120.6497227571
Atomization energy at 298.15 K (kcal/mol): -2135.2618973311
Atomization enthalpy at 298.15 K (kcal/mol): -2148.302789369
Atomization free energy at 298.15 K (kcal/mol): -1965.3970935581