Molecule SMILES: CC12CNC1C2(O)C#N
Rotational constants A, B, C (GHz): 2.64184, 1.54834, 1.20469
Dipole moment mu (Debye): 5.6199
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 1055.749
Zero-point vibrational energy (Hartree): 0.135604
Internal energy at 0 K (Hartree): -417.968208
Internal energy at 298.15 K (Hartree): -417.95976
Enthalpy at 298.15 K (Hartree): -417.958816
Free energy at 298.15 K (Hartree): -418.00083
Heat capacity at 298.15 K (cal/mol K): 32.26
Atomization energy at 0 K (kcal/mol): -1664.838480319
Atomization energy at 298.15 K (kcal/mol): -1674.6464459891
Atomization enthalpy at 298.15 K (kcal/mol): -1684.129361997
Atomization free energy at 298.15 K (kcal/mol): -1548.808928674