Molecule SMILES: CC1NC2C1C2(O)C#N
Rotational constants A, B, C (GHz): 3.85326, 1.08864, 1.02123
Dipole moment mu (Debye): 3.2372
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2462
Electronic spatial extent r2 (Bohr^2): 1205.4459
Zero-point vibrational energy (Hartree): 0.135518
Internal energy at 0 K (Hartree): -417.971569
Internal energy at 298.15 K (Hartree): -417.963049
Enthalpy at 298.15 K (Hartree): -417.962104
Free energy at 298.15 K (Hartree): -418.00443
Heat capacity at 298.15 K (cal/mol K): 32.262
Atomization energy at 0 K (kcal/mol): -1666.947538068
Atomization energy at 298.15 K (kcal/mol): -1676.7103230901
Atomization enthalpy at 298.15 K (kcal/mol): -1686.192611589
Atomization free energy at 298.15 K (kcal/mol): -1551.067961074