Molecule SMILES: N#CC1=CC2C3CN2C13
Rotational constants A, B, C (GHz): 5.13529, 1.20727, 1.1012
Dipole moment mu (Debye): 4.6567
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0651
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1069.7216
Zero-point vibrational energy (Hartree): 0.115045
Internal energy at 0 K (Hartree): -379.602546
Internal energy at 298.15 K (Hartree): -379.596127
Enthalpy at 298.15 K (Hartree): -379.595183
Free energy at 298.15 K (Hartree): -379.633411
Heat capacity at 298.15 K (cal/mol K): 25.638
Atomization energy at 0 K (kcal/mol): -1572.4007570381
Atomization energy at 298.15 K (kcal/mol): -1581.7054604901
Atomization enthalpy at 298.15 K (kcal/mol): -1590.002384488
Atomization free energy at 298.15 K (kcal/mol): -1468.8956575241