Molecule SMILES: C#CC1CC2NC12C#N
Rotational constants A, B, C (GHz): 2.46012, 1.43871, 1.09588
Dipole moment mu (Debye): 3.4461
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1107.9189
Zero-point vibrational energy (Hartree): 0.112372
Internal energy at 0 K (Hartree): -379.600698
Internal energy at 298.15 K (Hartree): -379.592713
Enthalpy at 298.15 K (Hartree): -379.591769
Free energy at 298.15 K (Hartree): -379.633371
Heat capacity at 298.15 K (cal/mol K): 30.108
Atomization energy at 0 K (kcal/mol): -1571.2411204061
Atomization energy at 298.15 K (kcal/mol): -1579.5631447641
Atomization enthalpy at 298.15 K (kcal/mol): -1587.860068762
Atomization free energy at 298.15 K (kcal/mol): -1468.8705571641