Molecule SMILES: N=C1NC2CC2OC1=N
Rotational constants A, B, C (GHz): 2.93946, 1.67752, 1.1467
Dipole moment mu (Debye): 3.439
Isotropic polarizability alpha (Bohr^3): 72.53
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1030.2917
Zero-point vibrational energy (Hartree): 0.126426
Internal energy at 0 K (Hartree): -434.056713
Internal energy at 298.15 K (Hartree): -434.049199
Enthalpy at 298.15 K (Hartree): -434.048254
Free energy at 298.15 K (Hartree): -434.089393
Heat capacity at 298.15 K (cal/mol K): 29.006
Atomization energy at 0 K (kcal/mol): -1571.77199302
Atomization energy at 298.15 K (kcal/mol): -1581.276871843
Atomization enthalpy at 298.15 K (kcal/mol): -1590.166164337
Atomization free energy at 298.15 K (kcal/mol): -1462.156210864