Molecule SMILES: NC1(C#N)C2CCC12O
Rotational constants A, B, C (GHz): 2.68938, 1.51373, 1.20756
Dipole moment mu (Debye): 3.5414
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2641
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 1056.7234
Zero-point vibrational energy (Hartree): 0.135707
Internal energy at 0 K (Hartree): -417.980037
Internal energy at 298.15 K (Hartree): -417.971314
Enthalpy at 298.15 K (Hartree): -417.97037
Free energy at 298.15 K (Hartree): -418.012903
Heat capacity at 298.15 K (cal/mol K): 33.137
Atomization energy at 0 K (kcal/mol): -1672.26128428
Atomization energy at 298.15 K (kcal/mol): -1681.896684975
Atomization enthalpy at 298.15 K (kcal/mol): -1691.379600983
Atomization free energy at 298.15 K (kcal/mol): -1556.384844831