Molecule SMILES: CCC1(C)OC1(C)CO
Rotational constants A, B, C (GHz): 2.83519, 1.06266, 0.92512
Dipole moment mu (Debye): 2.1353
Isotropic polarizability alpha (Bohr^3): 82.0
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0788
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 1400.7204
Zero-point vibrational energy (Hartree): 0.202454
Internal energy at 0 K (Hartree): -425.418466
Internal energy at 298.15 K (Hartree): -425.407439
Enthalpy at 298.15 K (Hartree): -425.406495
Free energy at 298.15 K (Hartree): -425.45448
Heat capacity at 298.15 K (cal/mol K): 40.506
Atomization energy at 0 K (kcal/mol): -2107.2266777381
Atomization energy at 298.15 K (kcal/mol): -2120.74824167
Atomization enthalpy at 298.15 K (kcal/mol): -2133.7891337081
Atomization free energy at 298.15 K (kcal/mol): -1953.572941471