Molecule SMILES: N1C2C3C1C21OC=NC31
Rotational constants A, B, C (GHz): 4.15529, 1.76469, 1.51422
Dipole moment mu (Debye): 1.5761
Isotropic polarizability alpha (Bohr^3): 68.14
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 849.0469
Zero-point vibrational energy (Hartree): 0.114986
Internal energy at 0 K (Hartree): -416.67312
Internal energy at 298.15 K (Hartree): -416.667382
Enthalpy at 298.15 K (Hartree): -416.666438
Free energy at 298.15 K (Hartree): -416.702992
Heat capacity at 298.15 K (cal/mol K): 24.101
Atomization energy at 0 K (kcal/mol): -1480.010724441
Atomization energy at 298.15 K (kcal/mol): -1489.742134013
Atomization enthalpy at 298.15 K (kcal/mol): -1498.039058011
Atomization free energy at 298.15 K (kcal/mol): -1375.626484818