Molecule SMILES: C1N=C2C3OC3C3C1N23
Rotational constants A, B, C (GHz): 3.39533, 2.08391, 1.6911
Dipole moment mu (Debye): 2.3756
Isotropic polarizability alpha (Bohr^3): 67.73
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0373
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 804.6717
Zero-point vibrational energy (Hartree): 0.115126
Internal energy at 0 K (Hartree): -416.704707
Internal energy at 298.15 K (Hartree): -416.698931
Enthalpy at 298.15 K (Hartree): -416.697986
Free energy at 298.15 K (Hartree): -416.734601
Heat capacity at 298.15 K (cal/mol K): 24.05
Atomization energy at 0 K (kcal/mol): -1499.831851224
Atomization energy at 298.15 K (kcal/mol): -1509.539415454
Atomization enthalpy at 298.15 K (kcal/mol): -1517.835711943
Atomization free energy at 298.15 K (kcal/mol): -1395.461416799