Molecule SMILES: OCC1OC=NCC1=O
Rotational constants A, B, C (GHz): 2.57094, 1.45791, 0.96215
Dipole moment mu (Debye): 1.5068
Isotropic polarizability alpha (Bohr^3): 65.83
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2022
Electronic spatial extent r2 (Bohr^2): 1158.964
Zero-point vibrational energy (Hartree): 0.123964
Internal energy at 0 K (Hartree): -475.036919
Internal energy at 298.15 K (Hartree): -475.028417
Enthalpy at 298.15 K (Hartree): -475.027473
Free energy at 298.15 K (Hartree): -475.071807
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1583.5503369501
Atomization energy at 298.15 K (kcal/mol): -1592.435236881
Atomization enthalpy at 298.15 K (kcal/mol): -1601.325156884
Atomization free energy at 298.15 K (kcal/mol): -1475.42426116