Molecule SMILES: CC1(C#N)C2NC2C1=O
Rotational constants A, B, C (GHz): 2.38523, 1.55768, 1.36587
Dipole moment mu (Debye): 5.0048
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0483
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1001.7619
Zero-point vibrational energy (Hartree): 0.1117
Internal energy at 0 K (Hartree): -416.785754
Internal energy at 298.15 K (Hartree): -416.777556
Enthalpy at 298.15 K (Hartree): -416.776612
Free energy at 298.15 K (Hartree): -416.818493
Heat capacity at 298.15 K (cal/mol K): 30.15
Atomization energy at 0 K (kcal/mol): -1550.689573147
Atomization energy at 298.15 K (kcal/mol): -1558.877310579
Atomization enthalpy at 298.15 K (kcal/mol): -1567.174234577
Atomization free energy at 298.15 K (kcal/mol): -1448.104401827