Molecule SMILES: CC1C2CN=C(C#C)N12
Rotational constants A, B, C (GHz): 2.85672, 1.45248, 1.21402
Dipole moment mu (Debye): 1.9873
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0374
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1074.0344
Zero-point vibrational energy (Hartree): 0.135887
Internal energy at 0 K (Hartree): -380.821747
Internal energy at 298.15 K (Hartree): -380.813656
Enthalpy at 298.15 K (Hartree): -380.812712
Free energy at 298.15 K (Hartree): -380.854212
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1709.6087374331
Atomization energy at 298.15 K (kcal/mol): -1719.641351325
Atomization enthalpy at 298.15 K (kcal/mol): -1729.124267333
Atomization free energy at 298.15 K (kcal/mol): -1593.7366905471