Molecule SMILES: COC1(CO)CCOC1
Rotational constants A, B, C (GHz): 2.38429, 1.36374, 1.0899
Dipole moment mu (Debye): 2.9625
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3308
Electronic spatial extent r2 (Bohr^2): 1202.4923
Zero-point vibrational energy (Hartree): 0.182344
Internal energy at 0 K (Hartree): -461.347777
Internal energy at 298.15 K (Hartree): -461.338345
Enthalpy at 298.15 K (Hartree): -461.337401
Free energy at 298.15 K (Hartree): -461.382325
Heat capacity at 298.15 K (cal/mol K): 34.973
Atomization energy at 0 K (kcal/mol): -1926.5354611881
Atomization energy at 298.15 K (kcal/mol): -1939.2801689781
Atomization enthalpy at 298.15 K (kcal/mol): -1951.1350690061
Atomization free energy at 298.15 K (kcal/mol): -1785.076734827