Molecule SMILES: c1cn(cn1)C2CC2
Rotational constants A, B, C (GHz): 6.0691, 1.45408, 1.2947
Dipole moment mu (Debye): 4.015
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 947.0728
Zero-point vibrational energy (Hartree): 0.133074
Internal energy at 0 K (Hartree): -342.79899
Internal energy at 298.15 K (Hartree): -342.792204
Enthalpy at 298.15 K (Hartree): -342.79126
Free energy at 298.15 K (Hartree): -342.831949
Heat capacity at 298.15 K (cal/mol K): 25.456
Atomization energy at 0 K (kcal/mol): -1599.176566068
Atomization energy at 298.15 K (kcal/mol): -1609.1388989521
Atomization enthalpy at 298.15 K (kcal/mol): -1618.029446464
Atomization free energy at 298.15 K (kcal/mol): -1492.741627033