Molecule SMILES: O=C1NC2=CCOC2O1
Rotational constants A, B, C (GHz): 4.46359, 1.36773, 1.11039
Dipole moment mu (Debye): 4.7803
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 1020.1261
Zero-point vibrational energy (Hartree): 0.103389
Internal energy at 0 K (Hartree): -473.863703
Internal energy at 298.15 K (Hartree): -473.857087
Enthalpy at 298.15 K (Hartree): -473.856142
Free energy at 298.15 K (Hartree): -473.89495
Heat capacity at 298.15 K (cal/mol K): 25.393
Atomization energy at 0 K (kcal/mol): -1475.19835792
Atomization energy at 298.15 K (kcal/mol): -1483.489634337
Atomization enthalpy at 298.15 K (kcal/mol): -1491.192934821
Atomization free energy at 298.15 K (kcal/mol): -1378.158483633