Molecule SMILES: CC12N3CC1(C3)OC2=N
Rotational constants A, B, C (GHz): 2.94719, 1.74542, 1.43381
Dipole moment mu (Debye): 2.2309
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0112
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 947.4512
Zero-point vibrational energy (Hartree): 0.134906
Internal energy at 0 K (Hartree): -417.840422
Internal energy at 298.15 K (Hartree): -417.832816
Enthalpy at 298.15 K (Hartree): -417.831872
Free energy at 298.15 K (Hartree): -417.872069
Heat capacity at 298.15 K (cal/mol K): 30.285
Atomization energy at 0 K (kcal/mol): -1584.651615245
Atomization energy at 298.15 K (kcal/mol): -1594.987943493
Atomization enthalpy at 298.15 K (kcal/mol): -1604.470859501
Atomization free energy at 298.15 K (kcal/mol): -1468.010242325