Molecule SMILES: N#CC1=CCC2(CN2)C1
Rotational constants A, B, C (GHz): 4.48355, 0.99802, 0.8825
Dipole moment mu (Debye): 5.1525
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1290.7586
Zero-point vibrational energy (Hartree): 0.137563
Internal energy at 0 K (Hartree): -380.875811
Internal energy at 298.15 K (Hartree): -380.867963
Enthalpy at 298.15 K (Hartree): -380.867019
Free energy at 298.15 K (Hartree): -380.908709
Heat capacity at 298.15 K (cal/mol K): 29.769
Atomization energy at 0 K (kcal/mol): -1743.534384009
Atomization energy at 298.15 K (kcal/mol): -1753.719482588
Atomization enthalpy at 298.15 K (kcal/mol): -1763.202398596
Atomization free energy at 298.15 K (kcal/mol): -1627.93404852