Molecule SMILES: CC1NC2C(C#N)C12O
Rotational constants A, B, C (GHz): 2.14367, 1.55058, 1.31093
Dipole moment mu (Debye): 4.3027
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1059.9086
Zero-point vibrational energy (Hartree): 0.13527
Internal energy at 0 K (Hartree): -417.968123
Internal energy at 298.15 K (Hartree): -417.959458
Enthalpy at 298.15 K (Hartree): -417.958514
Free energy at 298.15 K (Hartree): -418.001087
Heat capacity at 298.15 K (cal/mol K): 32.67
Atomization energy at 0 K (kcal/mol): -1664.785142054
Atomization energy at 298.15 K (kcal/mol): -1674.456938271
Atomization enthalpy at 298.15 K (kcal/mol): -1683.939854279
Atomization free energy at 298.15 K (kcal/mol): -1548.970198487