Molecule SMILES: N#CC12CC(CC=C1)N2
Rotational constants A, B, C (GHz): 3.63483, 1.41677, 1.21114
Dipole moment mu (Debye): 5.0793
Isotropic polarizability alpha (Bohr^3): 77.0
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1032.1599
Zero-point vibrational energy (Hartree): 0.138986
Internal energy at 0 K (Hartree): -380.866244
Internal energy at 298.15 K (Hartree): -380.859188
Enthalpy at 298.15 K (Hartree): -380.858243
Free energy at 298.15 K (Hartree): -380.89747
Heat capacity at 298.15 K (cal/mol K): 28.519
Atomization energy at 0 K (kcal/mol): -1737.531005406
Atomization energy at 298.15 K (kcal/mol): -1748.2130911131
Atomization enthalpy at 298.15 K (kcal/mol): -1757.695379612
Atomization free energy at 298.15 K (kcal/mol): -1620.881474869