Molecule SMILES: CC1(C#N)C2NC1C2=O
Rotational constants A, B, C (GHz): 2.42281, 1.80248, 1.18665
Dipole moment mu (Debye): 4.4529
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0233
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1010.4217
Zero-point vibrational energy (Hartree): 0.112245
Internal energy at 0 K (Hartree): -416.760366
Internal energy at 298.15 K (Hartree): -416.752539
Enthalpy at 298.15 K (Hartree): -416.751595
Free energy at 298.15 K (Hartree): -416.792596
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1534.758374655
Atomization energy at 298.15 K (kcal/mol): -1543.178917926
Atomization enthalpy at 298.15 K (kcal/mol): -1551.475841924
Atomization free energy at 298.15 K (kcal/mol): -1431.853801254