Molecule SMILES: CC1(C#N)C2NC(=O)C12
Rotational constants A, B, C (GHz): 3.86995, 1.14207, 1.09137
Dipole moment mu (Debye): 2.6809
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1108.8127
Zero-point vibrational energy (Hartree): 0.112378
Internal energy at 0 K (Hartree): -416.812591
Internal energy at 298.15 K (Hartree): -416.804572
Enthalpy at 298.15 K (Hartree): -416.803628
Free energy at 298.15 K (Hartree): -416.845114
Heat capacity at 298.15 K (cal/mol K): 29.883
Atomization energy at 0 K (kcal/mol): -1567.53003218
Atomization energy at 298.15 K (kcal/mol): -1575.830093723
Atomization enthalpy at 298.15 K (kcal/mol): -1584.127017721
Atomization free energy at 298.15 K (kcal/mol): -1464.8093189161