Molecule SMILES: COC1OCCC1(C)O
Rotational constants A, B, C (GHz): 2.2763, 1.50773, 1.16597
Dipole moment mu (Debye): 1.742
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1167.4746
Zero-point vibrational energy (Hartree): 0.180833
Internal energy at 0 K (Hartree): -461.367819
Internal energy at 298.15 K (Hartree): -461.357964
Enthalpy at 298.15 K (Hartree): -461.357019
Free energy at 298.15 K (Hartree): -461.40226
Heat capacity at 298.15 K (cal/mol K): 36.369
Atomization energy at 0 K (kcal/mol): -1939.1119965661
Atomization energy at 298.15 K (kcal/mol): -1951.591268049
Atomization enthalpy at 298.15 K (kcal/mol): -1963.445540568
Atomization free energy at 298.15 K (kcal/mol): -1797.586126742