Molecule SMILES: C#CC12CC3NC3C1N2
Rotational constants A, B, C (GHz): 4.23301, 1.2911, 1.1518
Dipole moment mu (Debye): 3.4414
Isotropic polarizability alpha (Bohr^3): 78.24
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1069.6655
Zero-point vibrational energy (Hartree): 0.137699
Internal energy at 0 K (Hartree): -380.791416
Internal energy at 298.15 K (Hartree): -380.784144
Enthalpy at 298.15 K (Hartree): -380.783199
Free energy at 298.15 K (Hartree): -380.822823
Heat capacity at 298.15 K (cal/mol K): 29.647
Atomization energy at 0 K (kcal/mol): -1690.5757619541
Atomization energy at 298.15 K (kcal/mol): -1701.1223057171
Atomization enthalpy at 298.15 K (kcal/mol): -1710.604594216
Atomization free energy at 298.15 K (kcal/mol): -1574.0398105461