Molecule SMILES: CC12C3C4C1C4(C#C)N23
Rotational constants A, B, C (GHz): 4.22082, 1.27365, 1.19286
Dipole moment mu (Debye): 2.1053
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 1073.231
Zero-point vibrational energy (Hartree): 0.122295
Internal energy at 0 K (Hartree): -363.462447
Internal energy at 298.15 K (Hartree): -363.45478
Enthalpy at 298.15 K (Hartree): -363.453836
Free energy at 298.15 K (Hartree): -363.494246
Heat capacity at 298.15 K (cal/mol K): 30.27
Atomization energy at 0 K (kcal/mol): -1633.0915449911
Atomization energy at 298.15 K (kcal/mol): -1642.5022974641
Atomization enthalpy at 298.15 K (kcal/mol): -1651.392217467
Atomization free energy at 298.15 K (kcal/mol): -1523.795164916