Molecule SMILES: N=C1NC2=C(OC=C2)O1
Rotational constants A, B, C (GHz): 5.26149, 1.36857, 1.08737
Dipole moment mu (Debye): 2.747
Isotropic polarizability alpha (Bohr^3): 66.94
HOMO energy (Hartree): -0.1913
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 1010.665
Zero-point vibrational energy (Hartree): 0.091369
Internal energy at 0 K (Hartree): -452.757133
Internal energy at 298.15 K (Hartree): -452.750481
Enthalpy at 298.15 K (Hartree): -452.749537
Free energy at 298.15 K (Hartree): -452.788163
Heat capacity at 298.15 K (cal/mol K): 25.895
Atomization energy at 0 K (kcal/mol): -1396.396405209
Atomization energy at 298.15 K (kcal/mol): -1403.776538558
Atomization enthalpy at 298.15 K (kcal/mol): -1410.887470546
Atomization free energy at 298.15 K (kcal/mol): -1305.853759108