Molecule SMILES: OCCC12COC1CN2
Rotational constants A, B, C (GHz): 3.49864, 0.97244, 0.86949
Dipole moment mu (Debye): 1.2716
Isotropic polarizability alpha (Bohr^3): 74.57
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1371.9814
Zero-point vibrational energy (Hartree): 0.171077
Internal energy at 0 K (Hartree): -440.226418
Internal energy at 298.15 K (Hartree): -440.217482
Enthalpy at 298.15 K (Hartree): -440.216538
Free energy at 298.15 K (Hartree): -440.260705
Heat capacity at 298.15 K (cal/mol K): 33.074
Atomization energy at 0 K (kcal/mol): -1838.4532778761
Atomization energy at 298.15 K (kcal/mol): -1850.620677386
Atomization enthalpy at 298.15 K (kcal/mol): -1861.882581409
Atomization free energy at 298.15 K (kcal/mol): -1703.464169305