Molecule SMILES: COC1(C#N)C(N)C1N
Rotational constants A, B, C (GHz): 2.13203, 1.39891, 1.17726
Dipole moment mu (Debye): 4.2441
Isotropic polarizability alpha (Bohr^3): 74.35
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1150.5249
Zero-point vibrational energy (Hartree): 0.14707
Internal energy at 0 K (Hartree): -435.228839
Internal energy at 298.15 K (Hartree): -435.21886
Enthalpy at 298.15 K (Hartree): -435.217916
Free energy at 298.15 K (Hartree): -435.263416
Heat capacity at 298.15 K (cal/mol K): 35.859
Atomization energy at 0 K (kcal/mol): -1679.43998724
Atomization energy at 298.15 K (kcal/mol): -1689.175161866
Atomization enthalpy at 298.15 K (kcal/mol): -1699.251073879
Atomization free energy at 298.15 K (kcal/mol): -1557.6436278851