Molecule SMILES: Cn1cnc2c1CC=C2
Rotational constants A, B, C (GHz): 3.28605, 1.64461, 1.11126
Dipole moment mu (Debye): 4.0942
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.1899
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.1936
Electronic spatial extent r2 (Bohr^2): 1061.9362
Zero-point vibrational energy (Hartree): 0.138731
Internal energy at 0 K (Hartree): -380.910306
Internal energy at 298.15 K (Hartree): -380.902876
Enthalpy at 298.15 K (Hartree): -380.901932
Free energy at 298.15 K (Hartree): -380.942268
Heat capacity at 298.15 K (cal/mol K): 28.385
Atomization energy at 0 K (kcal/mol): -1765.180306964
Atomization energy at 298.15 K (kcal/mol): -1775.627704305
Atomization enthalpy at 298.15 K (kcal/mol): -1785.110620313
Atomization free energy at 298.15 K (kcal/mol): -1648.992623051