Molecule SMILES: OCC(O)C1=CN=CO1
Rotational constants A, B, C (GHz): 4.23494, 0.92781, 0.918
Dipole moment mu (Debye): 1.5467
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1290.6388
Zero-point vibrational energy (Hartree): 0.124954
Internal energy at 0 K (Hartree): -475.0401
Internal energy at 298.15 K (Hartree): -475.031787
Enthalpy at 298.15 K (Hartree): -475.030843
Free energy at 298.15 K (Hartree): -475.073851
Heat capacity at 298.15 K (cal/mol K): 30.124
Atomization energy at 0 K (kcal/mol): -1585.5464430791
Atomization energy at 298.15 K (kcal/mol): -1594.549942211
Atomization enthalpy at 298.15 K (kcal/mol): -1603.439862214
Atomization free energy at 298.15 K (kcal/mol): -1476.706889556