Molecule SMILES: NC1(CC2C(O)C12)C#N
Rotational constants A, B, C (GHz): 3.32872, 1.30844, 1.14741
Dipole moment mu (Debye): 5.1936
Isotropic polarizability alpha (Bohr^3): 72.15
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1080.4061
Zero-point vibrational energy (Hartree): 0.136592
Internal energy at 0 K (Hartree): -417.975257
Internal energy at 298.15 K (Hartree): -417.96695
Enthalpy at 298.15 K (Hartree): -417.966006
Free energy at 298.15 K (Hartree): -418.00768
Heat capacity at 298.15 K (cal/mol K): 32.276
Atomization energy at 0 K (kcal/mol): -1669.26179126
Atomization energy at 298.15 K (kcal/mol): -1679.158235699
Atomization enthalpy at 298.15 K (kcal/mol): -1688.641151707
Atomization free energy at 298.15 K (kcal/mol): -1553.107365324