Molecule SMILES: CC12NC1C1(NC21)C#C
Rotational constants A, B, C (GHz): 3.62756, 1.19162, 1.1497
Dipole moment mu (Debye): 2.7946
Isotropic polarizability alpha (Bohr^3): 81.52
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1137.0916
Zero-point vibrational energy (Hartree): 0.134125
Internal energy at 0 K (Hartree): -380.730502
Internal energy at 298.15 K (Hartree): -380.722294
Enthalpy at 298.15 K (Hartree): -380.72135
Free energy at 298.15 K (Hartree): -380.762817
Heat capacity at 298.15 K (cal/mol K): 32.481
Atomization energy at 0 K (kcal/mol): -1652.351678728
Atomization energy at 298.15 K (kcal/mol): -1662.310874067
Atomization enthalpy at 298.15 K (kcal/mol): -1671.793790075
Atomization free energy at 298.15 K (kcal/mol): -1536.385505492