Molecule SMILES: N#CC1=CC2CN(C2)C1
Rotational constants A, B, C (GHz): 4.19914, 1.21104, 1.09501
Dipole moment mu (Debye): 4.3076
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.0465
HOMO-LUMO gap (Hartree): 0.1861
Electronic spatial extent r2 (Bohr^2): 1107.9491
Zero-point vibrational energy (Hartree): 0.13932
Internal energy at 0 K (Hartree): -380.858315
Internal energy at 298.15 K (Hartree): -380.851337
Enthalpy at 298.15 K (Hartree): -380.850392
Free energy at 298.15 K (Hartree): -380.889671
Heat capacity at 298.15 K (cal/mol K): 27.857
Atomization energy at 0 K (kcal/mol): -1732.555486545
Atomization energy at 298.15 K (kcal/mol): -1743.2865179541
Atomization enthalpy at 298.15 K (kcal/mol): -1752.768806453
Atomization free energy at 298.15 K (kcal/mol): -1615.9875321781