Molecule SMILES: OCC1=NC2CC2N1
Rotational constants A, B, C (GHz): 5.51142, 1.47558, 1.27316
Dipole moment mu (Debye): 3.7813
Isotropic polarizability alpha (Bohr^3): 65.37
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0214
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 948.8368
Zero-point vibrational energy (Hartree): 0.131893
Internal energy at 0 K (Hartree): -379.911906
Internal energy at 298.15 K (Hartree): -379.904724
Enthalpy at 298.15 K (Hartree): -379.90378
Free energy at 298.15 K (Hartree): -379.943311
Heat capacity at 298.15 K (cal/mol K): 27.41
Atomization energy at 0 K (kcal/mol): -1533.356519549
Atomization energy at 298.15 K (kcal/mol): -1543.06973136
Atomization enthalpy at 298.15 K (kcal/mol): -1551.960278872
Atomization free energy at 298.15 K (kcal/mol): -1425.690407856