Molecule SMILES: N=C1NCC2=C1OC=C2
Rotational constants A, B, C (GHz): 3.24025, 1.70372, 1.12592
Dipole moment mu (Debye): 4.0105
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1010.9766
Zero-point vibrational energy (Hartree): 0.116278
Internal energy at 0 K (Hartree): -416.839398
Internal energy at 298.15 K (Hartree): -416.832658
Enthalpy at 298.15 K (Hartree): -416.831714
Free energy at 298.15 K (Hartree): -416.870424
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1584.351665943
Atomization energy at 298.15 K (kcal/mol): -1593.454311497
Atomization enthalpy at 298.15 K (kcal/mol): -1601.751235495
Atomization free energy at 298.15 K (kcal/mol): -1480.691571706