Molecule SMILES: N#CC12CC=CC1N2
Rotational constants A, B, C (GHz): 4.62384, 1.74584, 1.49039
Dipole moment mu (Debye): 5.1552
Isotropic polarizability alpha (Bohr^3): 66.83
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2381
Electronic spatial extent r2 (Bohr^2): 831.5334
Zero-point vibrational energy (Hartree): 0.109304
Internal energy at 0 K (Hartree): -341.57998
Internal energy at 298.15 K (Hartree): -341.57361
Enthalpy at 298.15 K (Hartree): -341.572666
Free energy at 298.15 K (Hartree): -341.610371
Heat capacity at 298.15 K (cal/mol K): 24.632
Atomization energy at 0 K (kcal/mol): -1462.088439892
Atomization energy at 298.15 K (kcal/mol): -1470.534711032
Atomization enthalpy at 298.15 K (kcal/mol): -1478.239266534
Atomization free energy at 298.15 K (kcal/mol): -1367.413019517