Molecule SMILES: CC12CNCC1(N2)C#N
Rotational constants A, B, C (GHz): 2.54128, 1.60413, 1.18368
Dipole moment mu (Debye): 5.1951
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2709
Electronic spatial extent r2 (Bohr^2): 1072.4097
Zero-point vibrational energy (Hartree): 0.149516
Internal energy at 0 K (Hartree): -398.126754
Internal energy at 298.15 K (Hartree): -398.118564
Enthalpy at 298.15 K (Hartree): -398.117619
Free energy at 298.15 K (Hartree): -398.15919
Heat capacity at 298.15 K (cal/mol K): 31.496
Atomization energy at 0 K (kcal/mol): -1752.056583738
Atomization energy at 298.15 K (kcal/mol): -1762.914999474
Atomization enthalpy at 298.15 K (kcal/mol): -1772.990283978
Atomization free energy at 298.15 K (kcal/mol): -1629.1727512861