Molecule SMILES: CC1OC(C#N)C2NC12
Rotational constants A, B, C (GHz): 3.07934, 1.33708, 1.12482
Dipole moment mu (Debye): 5.9157
Isotropic polarizability alpha (Bohr^3): 72.82
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 1110.9516
Zero-point vibrational energy (Hartree): 0.136821
Internal energy at 0 K (Hartree): -417.995521
Internal energy at 298.15 K (Hartree): -417.987542
Enthalpy at 298.15 K (Hartree): -417.986597
Free energy at 298.15 K (Hartree): -418.028247
Heat capacity at 298.15 K (cal/mol K): 30.063
Atomization energy at 0 K (kcal/mol): -1681.977633636
Atomization energy at 298.15 K (kcal/mol): -1692.0799010271
Atomization enthalpy at 298.15 K (kcal/mol): -1701.562189526
Atomization free energy at 298.15 K (kcal/mol): -1566.013342927