Molecule SMILES: CC1(O)C2NC2C1C#N
Rotational constants A, B, C (GHz): 2.28217, 1.60093, 1.27617
Dipole moment mu (Debye): 4.171
Isotropic polarizability alpha (Bohr^3): 72.65
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1042.9217
Zero-point vibrational energy (Hartree): 0.135152
Internal energy at 0 K (Hartree): -417.974175
Internal energy at 298.15 K (Hartree): -417.965682
Enthalpy at 298.15 K (Hartree): -417.964738
Free energy at 298.15 K (Hartree): -418.006923
Heat capacity at 298.15 K (cal/mol K): 32.483
Atomization energy at 0 K (kcal/mol): -1668.582826522
Atomization energy at 298.15 K (kcal/mol): -1678.362554287
Atomization enthalpy at 298.15 K (kcal/mol): -1687.845470295
Atomization free energy at 298.15 K (kcal/mol): -1552.632341011