Molecule SMILES: CC12NC1C1C(C#C)C21
Rotational constants A, B, C (GHz): 3.23324, 1.32325, 1.20351
Dipole moment mu (Debye): 2.7105
Isotropic polarizability alpha (Bohr^3): 82.98
HOMO energy (Hartree): -0.2007
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1107.922
Zero-point vibrational energy (Hartree): 0.146045
Internal energy at 0 K (Hartree): -364.686242
Internal energy at 298.15 K (Hartree): -364.678029
Enthalpy at 298.15 K (Hartree): -364.677085
Free energy at 298.15 K (Hartree): -364.718547
Heat capacity at 298.15 K (cal/mol K): 32.715
Atomization energy at 0 K (kcal/mol): -1773.182301732
Atomization energy at 298.15 K (kcal/mol): -1784.027539779
Atomization enthalpy at 298.15 K (kcal/mol): -1794.103451792
Atomization free energy at 298.15 K (kcal/mol): -1650.832479439