Molecule SMILES: C1CN1C2(COC2)CO
Rotational constants A, B, C (GHz): 2.38063, 1.40465, 1.10799
Dipole moment mu (Debye): 4.1192
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1172.5238
Zero-point vibrational energy (Hartree): 0.169995
Internal energy at 0 K (Hartree): -440.208225
Internal energy at 298.15 K (Hartree): -440.199034
Enthalpy at 298.15 K (Hartree): -440.19809
Free energy at 298.15 K (Hartree): -440.242715
Heat capacity at 298.15 K (cal/mol K): 33.772
Atomization energy at 0 K (kcal/mol): -1827.0370066391
Atomization energy at 298.15 K (kcal/mol): -1839.044391354
Atomization enthalpy at 298.15 K (kcal/mol): -1850.306295377
Atomization free energy at 298.15 K (kcal/mol): -1692.175282395