Molecule SMILES: CC1C(NC1C#N)C#N
Rotational constants A, B, C (GHz): 3.56216, 1.04491, 0.89869
Dipole moment mu (Debye): 1.6237
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2806
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1259.1386
Zero-point vibrational energy (Hartree): 0.124765
Internal energy at 0 K (Hartree): -396.931792
Internal energy at 298.15 K (Hartree): -396.923088
Enthalpy at 298.15 K (Hartree): -396.922144
Free energy at 298.15 K (Hartree): -396.965609
Heat capacity at 298.15 K (cal/mol K): 31.145
Atomization energy at 0 K (kcal/mol): -1630.058793994
Atomization energy at 298.15 K (kcal/mol): -1638.8175646161
Atomization enthalpy at 298.15 K (kcal/mol): -1647.707484619
Atomization free energy at 298.15 K (kcal/mol): -1521.412513243