Molecule SMILES: C1C2OCC3=C2N1C=N3
Rotational constants A, B, C (GHz): 3.11034, 2.30249, 1.52385
Dipole moment mu (Debye): 1.9251
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 824.6433
Zero-point vibrational energy (Hartree): 0.115803
Internal energy at 0 K (Hartree): -416.737619
Internal energy at 298.15 K (Hartree): -416.731573
Enthalpy at 298.15 K (Hartree): -416.730629
Free energy at 298.15 K (Hartree): -416.767889
Heat capacity at 298.15 K (cal/mol K): 24.286
Atomization energy at 0 K (kcal/mol): -1520.4844274321
Atomization energy at 298.15 K (kcal/mol): -1530.0225642321
Atomization enthalpy at 298.15 K (kcal/mol): -1538.31948823
Atomization free energy at 298.15 K (kcal/mol): -1416.3499363911