Molecule SMILES: CCC1OCCC1(C)O
Rotational constants A, B, C (GHz): 2.16694, 1.37597, 1.062
Dipole moment mu (Debye): 1.9643
Isotropic polarizability alpha (Bohr^3): 81.37
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.3161
Electronic spatial extent r2 (Bohr^2): 1279.5601
Zero-point vibrational energy (Hartree): 0.204659
Internal energy at 0 K (Hartree): -425.441762
Internal energy at 298.15 K (Hartree): -425.431632
Enthalpy at 298.15 K (Hartree): -425.430688
Free energy at 298.15 K (Hartree): -425.476984
Heat capacity at 298.15 K (cal/mol K): 37.969
Atomization energy at 0 K (kcal/mol): -2121.8451274021
Atomization energy at 298.15 K (kcal/mol): -2135.929566907
Atomization enthalpy at 298.15 K (kcal/mol): -2148.970458945
Atomization free energy at 298.15 K (kcal/mol): -1967.694404007