Molecule SMILES: CCC1(COC1)CO
Rotational constants A, B, C (GHz): 2.43629, 1.83701, 1.3121
Dipole moment mu (Debye): 3.3165
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1025.2455
Zero-point vibrational energy (Hartree): 0.176048
Internal energy at 0 K (Hartree): -386.113493
Internal energy at 298.15 K (Hartree): -386.10441
Enthalpy at 298.15 K (Hartree): -386.103466
Free energy at 298.15 K (Hartree): -386.147248
Heat capacity at 298.15 K (cal/mol K): 32.852
Atomization energy at 0 K (kcal/mol): -1820.0440463431
Atomization energy at 298.15 K (kcal/mol): -1832.11920203
Atomization enthalpy at 298.15 K (kcal/mol): -1843.3817335621
Atomization free energy at 298.15 K (kcal/mol): -1687.470847422