Molecule SMILES: O=C1COC2CNC2=C1
Rotational constants A, B, C (GHz): 3.68007, 1.39475, 1.05412
Dipole moment mu (Debye): 4.8077
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0298
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 1081.3462
Zero-point vibrational energy (Hartree): 0.126282
Internal energy at 0 K (Hartree): -437.883464
Internal energy at 298.15 K (Hartree): -437.876312
Enthalpy at 298.15 K (Hartree): -437.875367
Free energy at 298.15 K (Hartree): -437.915082
Heat capacity at 298.15 K (cal/mol K): 27.841
Atomization energy at 0 K (kcal/mol): -1623.9317961181
Atomization energy at 298.15 K (kcal/mol): -1633.664460708
Atomization enthalpy at 298.15 K (kcal/mol): -1642.553753202
Atomization free energy at 298.15 K (kcal/mol): -1514.00978957