Molecule SMILES: C#CC1C2C=CCN12
Rotational constants A, B, C (GHz): 3.53871, 2.04038, 1.86648
Dipole moment mu (Debye): 1.3217
Isotropic polarizability alpha (Bohr^3): 71.43
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 777.4203
Zero-point vibrational energy (Hartree): 0.119263
Internal energy at 0 K (Hartree): -325.466228
Internal energy at 298.15 K (Hartree): -325.459552
Enthalpy at 298.15 K (Hartree): -325.458608
Free energy at 298.15 K (Hartree): -325.49679
Heat capacity at 298.15 K (cal/mol K): 26.279
Atomization energy at 0 K (kcal/mol): -1539.312207468
Atomization energy at 298.15 K (kcal/mol): -1548.455641107
Atomization enthalpy at 298.15 K (kcal/mol): -1556.753192614
Atomization free energy at 298.15 K (kcal/mol): -1438.366717165